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class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/software/macromolecule-hub/">Macromolecule Hub</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/solutions/software/mercury/">Mercury</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/software/webcsd/">WebCSD</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/free-products/">Free Software</a></li></ul></li><li class=""><span class="flex justify-between items-center text-white border-grey-dark border-t border-b text-[18px] pl-[24px] py-[24px] flex justify-start items-center font-medium block h-[82px] w-full" mob-submenu-id="1-5"><span class="link-blue">Software Integrations</span><span class="flex justify-center items-center border-l border-[#313139] h-full w-[68px]"><svg width="14" height="9" viewBox="0 0 14 9" fill="none" xmlns="http://www.w3.org/2000/svg"><path d="M13.7812 1.25L13.1875 0.625C13.0312 0.46875 12.7812 0.46875 12.6562 0.625L7 6.28125L1.3125 0.625C1.1875 0.46875 0.9375 0.46875 0.78125 0.625L0.1875 1.25C0.03125 1.375 0.03125 1.625 0.1875 1.78125L6.71875 8.3125C6.875 8.46875 7.09375 8.46875 7.25 8.3125L13.7812 1.78125C13.9375 1.625 13.9375 1.375 13.7812 1.25Z" fill="white"></path></svg></span></span><ul class="bg-[#242424] js-mobile-sub-sub-menu sub-sub-menu-1-5"><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/">All Integrations with Other Software</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/biovia/">Biovia GOLD Docking</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/csd-knime-nodes-component-collection/">CSD KNIME Nodes Component Collection</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/csd-linker-database/">CSD Linker Database</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/csd-pipeline-pilot-component-collection/">CSD Pipeline Pilot Component Collection</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/csd-recore-index/">CSD ReCore Index</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/malvern-panalyticals-highscore-software-for-powder-diffraction/">Malvern Panalytical's HighScore Software</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/spark-csd-fragment-database/">Spark CSD Fragment Database</a></li></ul></li><li class=""><span class="flex justify-between items-center text-white border-grey-dark border-t border-b text-[18px] pl-[24px] py-[24px] flex justify-start items-center font-medium block h-[82px] w-full" mob-submenu-id="1-6"><span class="link-blue">About the CSD</span><span class="flex justify-center items-center border-l border-[#313139] h-full w-[68px]"><svg width="14" height="9" viewBox="0 0 14 9" fill="none" xmlns="http://www.w3.org/2000/svg"><path d="M13.7812 1.25L13.1875 0.625C13.0312 0.46875 12.7812 0.46875 12.6562 0.625L7 6.28125L1.3125 0.625C1.1875 0.46875 0.9375 0.46875 0.78125 0.625L0.1875 1.25C0.03125 1.375 0.03125 1.625 0.1875 1.78125L6.71875 8.3125C6.875 8.46875 7.09375 8.46875 7.25 8.3125L13.7812 1.78125C13.9375 1.625 13.9375 1.375 13.7812 1.25Z" fill="white"></path></svg></span></span><ul class="bg-[#242424] js-mobile-sub-sub-menu sub-sub-menu-1-6"><li class="px-[22px] py-[8px]"><a class="text-white" href="/solutions/about-the-csd/">CSD Overview</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/solutions/about-the-csd/csd-statistics/">CSD Statistics</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/solutions/about-the-csd/csd-subsets/">CSD Subsets</a></li></ul></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/solutions/csd-licence/"><span class="link-blue">How CSD Licences Work</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/solutions/whats-new/"><span class="link-blue">Latest Updates</span></a></li></ul></div></div></li><li class="inline-flex items-center flex-1 h-full text-center border-grey-light border"><span class="js-top-level-menu-item flex items-center px-[22px] text-[18px] font-medium leading-none text-center h-[82px] w-full" menu-id="2">Community</span><div class="flex flex-col justify-start js-mobile-sub-menu absolute left-0 top-0 w-full h-full bg-black overflow-scroll mobile-menu-2 z-20"><div class="w-full border-grey-dark border-r text-left px-[19px] py-[33px]"><p>Back</p><h3 class="h3 mb-2 text-white">Community</h3><p class="leading-[24.65px]"></p></div><div class="w-full text-left"><ul><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/community/"><span class="link-blue">Community Overview</span></a></li><li class=""><span class="flex justify-between items-center text-white border-grey-dark border-t border-b text-[18px] pl-[24px] py-[24px] flex justify-start items-center font-medium block h-[82px] w-full" mob-submenu-id="2-1"><span class="link-blue">Access/Deposit Structures</span><span class="flex justify-center items-center border-l border-[#313139] h-full w-[68px]"><svg width="14" height="9" viewBox="0 0 14 9" fill="none" xmlns="http://www.w3.org/2000/svg"><path d="M13.7812 1.25L13.1875 0.625C13.0312 0.46875 12.7812 0.46875 12.6562 0.625L7 6.28125L1.3125 0.625C1.1875 0.46875 0.9375 0.46875 0.78125 0.625L0.1875 1.25C0.03125 1.375 0.03125 1.625 0.1875 1.78125L6.71875 8.3125C6.875 8.46875 7.09375 8.46875 7.25 8.3125L13.7812 1.78125C13.9375 1.625 13.9375 1.375 13.7812 1.25Z" fill="white"></path></svg></span></span><ul class="bg-[#242424] js-mobile-sub-sub-menu sub-sub-menu-2-1"><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/access-deposit-structures/deposit-a-structure/">Deposit a Structure</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/structures/">Access Structures</a></li></ul></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/community/access-deposit-structures/deposit-a-structure/csd-communications/"><span class="link-blue">CSD Communications</span></a></li><li class=""><span class="flex justify-between items-center text-white border-grey-dark border-t border-b text-[18px] pl-[24px] py-[24px] flex justify-start items-center font-medium block h-[82px] w-full" mob-submenu-id="2-3"><span class="link-blue">CCDC for the Community</span><span class="flex justify-center items-center border-l border-[#313139] h-full w-[68px]"><svg width="14" height="9" viewBox="0 0 14 9" fill="none" xmlns="http://www.w3.org/2000/svg"><path d="M13.7812 1.25L13.1875 0.625C13.0312 0.46875 12.7812 0.46875 12.6562 0.625L7 6.28125L1.3125 0.625C1.1875 0.46875 0.9375 0.46875 0.78125 0.625L0.1875 1.25C0.03125 1.375 0.03125 1.625 0.1875 1.78125L6.71875 8.3125C6.875 8.46875 7.09375 8.46875 7.25 8.3125L13.7812 1.78125C13.9375 1.625 13.9375 1.375 13.7812 1.25Z" fill="white"></path></svg></span></span><ul class="bg-[#242424] js-mobile-sub-sub-menu sub-sub-menu-2-3"><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/ccdc-for-the-community/awards-and-sponsorship/">Awards and Sponsorship</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/ccdc-for-the-community/phd-studentships/">PhD Studentships</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/ccdc-for-the-community/people-in-the-community/">People in the Community</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/ccdc-for-the-community/people-in-the-community/csd-champions/">CSD Champions</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/ccdc-for-the-community/faire-grants/">FAIRE Grants</a></li></ul></li><li class=""><span class="flex justify-between items-center text-white border-grey-dark border-t border-b text-[18px] pl-[24px] py-[24px] flex justify-start items-center font-medium block h-[82px] w-full" mob-submenu-id="2-4"><span class="link-blue">Partnerships and Initiatives</span><span class="flex justify-center items-center border-l border-[#313139] h-full w-[68px]"><svg width="14" height="9" viewBox="0 0 14 9" fill="none" xmlns="http://www.w3.org/2000/svg"><path d="M13.7812 1.25L13.1875 0.625C13.0312 0.46875 12.7812 0.46875 12.6562 0.625L7 6.28125L1.3125 0.625C1.1875 0.46875 0.9375 0.46875 0.78125 0.625L0.1875 1.25C0.03125 1.375 0.03125 1.625 0.1875 1.78125L6.71875 8.3125C6.875 8.46875 7.09375 8.46875 7.25 8.3125L13.7812 1.78125C13.9375 1.625 13.9375 1.375 13.7812 1.25Z" fill="white"></path></svg></span></span><ul class="bg-[#242424] js-mobile-sub-sub-menu sub-sub-menu-2-4"><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/community/ccdc-for-the-community/partnerships-and-initiatives/">Partnerships and Initiatives Overview</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/community/ccdc-for-the-community/partnerships-and-initiatives/csp-blind-test/">CSP Blind Test</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/community/ccdc-for-the-community/partnerships-and-initiatives/partnerships/">Memberships and Partnerships</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/community/ccdc-for-the-community/partnerships-and-initiatives/industry-led-development/">Industry-led Development</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/about-the-csd/csd-data-partnerships/">CSD Data Partnerships</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/">Software Integrations</a></li></ul></li><li class=""><span class="flex justify-between items-center text-white border-grey-dark border-t border-b text-[18px] pl-[24px] py-[24px] flex justify-start items-center font-medium block h-[82px] w-full" mob-submenu-id="2-5"><span class="link-blue">Education and Outreach</span><span class="flex justify-center items-center border-l border-[#313139] h-full w-[68px]"><svg width="14" height="9" viewBox="0 0 14 9" fill="none" xmlns="http://www.w3.org/2000/svg"><path d="M13.7812 1.25L13.1875 0.625C13.0312 0.46875 12.7812 0.46875 12.6562 0.625L7 6.28125L1.3125 0.625C1.1875 0.46875 0.9375 0.46875 0.78125 0.625L0.1875 1.25C0.03125 1.375 0.03125 1.625 0.1875 1.78125L6.71875 8.3125C6.875 8.46875 7.09375 8.46875 7.25 8.3125L13.7812 1.78125C13.9375 1.625 13.9375 1.375 13.7812 1.25Z" fill="white"></path></svg></span></span><ul class="bg-[#242424] js-mobile-sub-sub-menu sub-sub-menu-2-5"><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/education-and-outreach/">Education and Outreach Overview</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/education-and-outreach/education/">Education</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/education-and-outreach/outreach/">Outreach</a></li></ul></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/community/events/"><span class="link-blue">Events</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/free-products/"><span class="link-blue">Free Products</span></a></li><li class=""><span class="flex justify-between items-center text-white border-grey-dark border-t border-b text-[18px] pl-[24px] py-[24px] flex justify-start items-center font-medium block h-[82px] w-full" mob-submenu-id="2-8"><span class="link-blue">Training and Learning</span><span class="flex justify-center items-center border-l border-[#313139] h-full w-[68px]"><svg width="14" height="9" viewBox="0 0 14 9" fill="none" xmlns="http://www.w3.org/2000/svg"><path d="M13.7812 1.25L13.1875 0.625C13.0312 0.46875 12.7812 0.46875 12.6562 0.625L7 6.28125L1.3125 0.625C1.1875 0.46875 0.9375 0.46875 0.78125 0.625L0.1875 1.25C0.03125 1.375 0.03125 1.625 0.1875 1.78125L6.71875 8.3125C6.875 8.46875 7.09375 8.46875 7.25 8.3125L13.7812 1.78125C13.9375 1.625 13.9375 1.375 13.7812 1.25Z" fill="white"></path></svg></span></span><ul class="bg-[#242424] js-mobile-sub-sub-menu sub-sub-menu-2-8"><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/training-and-learning/">Training and Learning Overview</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/training-and-learning/csdu-modules/">Free Online Courses</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/training-and-learning/workshop-materials/">Self-Guided Workshops</a></li><li class="px-[22px] py-[8px]"><a class="text-white" href="/community/training-and-learning/ccdc-videos/">Training and Support Videos</a></li></ul></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="https://www.ccdc.cam.ac.uk/contact-us/#newsletter"><span class="link-blue">Newsletter</span></a></li></ul></div></div></li><li class="inline-flex items-center flex-1 h-full text-center border-grey-light border"><span class="js-top-level-menu-item flex items-center px-[22px] text-[18px] font-medium leading-none text-center h-[82px] w-full" menu-id="3">Discover</span><div class="flex flex-col justify-start js-mobile-sub-menu absolute left-0 top-0 w-full h-full bg-black overflow-scroll mobile-menu-3 z-20"><div class="w-full border-grey-dark border-r text-left px-[19px] py-[33px]"><p>Back</p><h3 class="h3 mb-2 text-white">Discover</h3><p class="leading-[24.65px]">Learn more and see how CSD data and software have been applied through case studies, webinars, whitepapers and more.</p></div><div class="w-full text-left"><ul><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/discover/"><span class="link-blue">Discover All</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/discover/case-studies/"><span class="link-blue">Case Studies</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/community/events/webinars/"><span class="link-blue">Webinars</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/discover/whitepapers/"><span class="link-blue">White Papers</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/discover/blog/"><span class="link-blue">Blogs</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/discover/news/"><span class="link-blue">News</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/community/events/"><span class="link-blue">Events</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/contact-us/#newsletter"><span class="link-blue">Newsletter</span></a></li></ul></div></div></li><li class="inline-flex items-center flex-1 h-full text-center border-grey-light border"><span class="js-top-level-menu-item flex items-center px-[22px] text-[18px] font-medium leading-none text-center h-[82px] w-full" menu-id="4">Consultancy Services</span><div class="flex flex-col justify-start js-mobile-sub-menu absolute left-0 top-0 w-full h-full bg-black overflow-scroll mobile-menu-4 z-20"><div class="w-full border-grey-dark border-r text-left px-[19px] py-[33px]"><p>Back</p><h3 class="h3 mb-2 text-white">Consultancy Services</h3><p class="leading-[24.65px]"></p></div><div class="w-full text-left"><ul><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/consultancy-services/"><span class="link-blue">Consultancy Services Overview</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/consultancy-services/bespoke-training/"><span class="link-blue">Bespoke Training</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/consultancy-services/data-management/"><span class="link-blue">Data Management</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/consultancy-services/scientific-consultancy/"><span class="link-blue">Scientific Consultancy</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/consultancy-services/technical-consultancy/"><span class="link-blue">Technical Consultancy</span></a></li></ul></div></div></li><li class="inline-flex items-center flex-1 h-full text-center border-grey-light border"><span class="js-top-level-menu-item flex items-center px-[22px] text-[18px] font-medium leading-none text-center h-[82px] w-full" menu-id="5">Research</span><div class="flex flex-col justify-start js-mobile-sub-menu absolute left-0 top-0 w-full h-full bg-black overflow-scroll mobile-menu-5 z-20"><div class="w-full border-grey-dark border-r text-left px-[19px] py-[33px]"><p>Back</p><h3 class="h3 mb-2 text-white">Research</h3><p class="leading-[24.65px]"></p></div><div class="w-full text-left"><ul><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/research/"><span class="link-blue">Research Overview</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/research/exploratory/"><span class="link-blue">Exploratory Science</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/research/discovery-science/"><span class="link-blue">Discovery Science</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/research/solid-form/"><span class="link-blue">Solid Form Science</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/research/computational-science/"><span class="link-blue">Computational and Data Science</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/research/particle-science/"><span class="link-blue">Particle Science</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/research/functional-materials/"><span class="link-blue">Functional Materials Science</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/research/grants/"><span class="link-blue">Grants</span></a></li><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" href="/research/ccdc-publications/"><span class="link-blue">CCDC Publications</span></a></li></ul></div></div></li><li class="inline-flex items-center flex-1 h-full text-center border-grey-light border"><span class="js-top-level-menu-item flex items-center px-[22px] text-[18px] font-medium leading-none text-center h-[82px] w-full" menu-id="6">Support and Resources</span><div class="flex flex-col justify-start js-mobile-sub-menu absolute left-0 top-0 w-full h-full bg-black overflow-scroll mobile-menu-6 z-20"><div class="w-full border-grey-dark border-r text-left px-[19px] py-[33px]"><p>Back</p><h3 class="h3 mb-2 text-white">Support and Resources</h3><p class="leading-[24.65px]"></p></div><div class="w-full text-left"><ul><li class=""><a class="text-white border-grey-dark border-y text-[18px] p-[24px] flex justify-start items-center font-medium block h-[82px] w-full" 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hover:text-white" href="/solutions/csd-licence/">How CSD Licences Work</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/solutions/whats-new/">Latest Updates</a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-1-0"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-1-1"><ul><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions-by-field/"><span class="link-text">All Solutions By Field</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/by-field/pharmaceutical/"><span class="link-text">Pharmaceutical</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/by-field/agrochemical/"><span class="link-text">Agrochemical</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/by-field/academic-research/"><span class="link-text">Academic Research</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/by-field/crystallography/"><span class="link-text">Crystallography</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/by-field/functional-materials/"><span class="link-text">Functional Materials</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/by-field/teaching/"><span class="link-text">Teaching and Learning</span></a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 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target="" class="text-white" href="/suites/"><span class="link-text">All Software Suites</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/by-use-case/learn-and-educate/"><span class="link-text">CSD-Community</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/by-use-case/search-known-small-molecules/"><span class="link-text">CSD-Core</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/by-use-case/discover-new-molecules/"><span class="link-text">CSD-Discovery</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/by-use-case/develop-new-materials/"><span class="link-text">CSD-Materials</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/by-use-case/end-to-end-molecular-design/"><span class="link-text">CSD-Enterprise</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/by-use-case/understand-particle-behaviour/"><span class="link-text">CSD-Particle</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/by-use-case/manage-csp-landscapes/"><span class="link-text">CSD-Theory</span></a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-1-4"><ul><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/software/"><span class="link-text">All Software</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/software/conquest/"><span class="link-text">ConQuest</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/software/csd/"><span class="link-text">The Cambridge Structural Database (CSD)</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/software/csd-crossminer/"><span class="link-text">CSD-CrossMiner</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/software/free-mercury/"><span class="link-text">Free Mercury</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/software/gold/"><span class="link-text">GOLD</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/software/macromolecule-hub/"><span class="link-text">Macromolecule Hub</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/software/mercury/"><span class="link-text">Mercury</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/software/webcsd/"><span class="link-text">WebCSD</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/free-products/"><span class="link-text">Free Software</span></a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-1-5"><ul><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/"><span class="link-text">All Integrations with Other Software</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/biovia/"><span class="link-text">Biovia GOLD Docking</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/csd-knime-nodes-component-collection/"><span class="link-text">CSD KNIME Nodes Component Collection</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/csd-linker-database/"><span class="link-text">CSD Linker Database</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/csd-pipeline-pilot-component-collection/"><span class="link-text">CSD Pipeline Pilot Component Collection</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/csd-recore-index/"><span class="link-text">CSD ReCore Index</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/malvern-panalyticals-highscore-software-for-powder-diffraction/"><span class="link-text">Malvern Panalytical's HighScore Software</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/spark-csd-fragment-database/"><span class="link-text">Spark CSD Fragment Database</span></a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-1-6"><ul><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/about-the-csd/"><span class="link-text">CSD Overview</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/about-the-csd/csd-statistics/"><span class="link-text">CSD Statistics</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/solutions/about-the-csd/csd-subsets/"><span class="link-text">CSD Subsets</span></a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-1-7"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-1-8"><ul></ul></div><div class="absolute z-[-1] top-[-50%] left-[-50%] w-[200%] h-[200VH]"></div></div></li><li class="inline-flex items-center flex-1 h-full text-center border-grey-light border-r"><span class="flex justify-center items-center px-[8px] w-full h-full text-btn font-medium js-top-level-menu-item cursor-pointer" menu-id="2">Community</span><div class="flex justify-start sub-menu js-sub-menu absolute left-0 top-[100px] w-full bg-black border-b border-black-border menu-2"><div class="w-1/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] border-black-border border-r text-left"><span class="h3 mb-[26px] text-white link-text inline-block">Community</span><p class="leading-[24.65px]"></p></div><div class="w-1/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left max-h-[calc(100vh-100px)] overflow-auto"><ul><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/community/">Community Overview</a></li><li class=" mb-[26px] last:mb-0"><span class="text-grey-dark-2 js-second-level-menu-item hover:text-white js-second-level-menu-item cursor-pointer" submenu-id="2-1">Access/Deposit Structures</span></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/community/access-deposit-structures/deposit-a-structure/csd-communications/">CSD Communications</a></li><li class=" mb-[26px] last:mb-0"><span class="text-grey-dark-2 js-second-level-menu-item hover:text-white js-second-level-menu-item cursor-pointer" submenu-id="2-3">CCDC for the Community</span></li><li class=" mb-[26px] last:mb-0"><span class="text-grey-dark-2 js-second-level-menu-item hover:text-white js-second-level-menu-item cursor-pointer" submenu-id="2-4">Partnerships and Initiatives</span></li><li class=" mb-[26px] last:mb-0"><span class="text-grey-dark-2 js-second-level-menu-item hover:text-white js-second-level-menu-item cursor-pointer" submenu-id="2-5">Education and Outreach</span></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/community/events/">Events</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/free-products/">Free Products</a></li><li class=" mb-[26px] last:mb-0"><span class="text-grey-dark-2 js-second-level-menu-item hover:text-white js-second-level-menu-item cursor-pointer" submenu-id="2-8">Training and Learning</span></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="https://www.ccdc.cam.ac.uk/contact-us/#newsletter">Newsletter</a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-2-0"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-2-1"><ul><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/access-deposit-structures/deposit-a-structure/"><span class="link-text">Deposit a Structure</span></a></li><li class=" mt-8 first:mt-0"><a target="_blank" class="text-white" href="/structures/"><span class="link-text">Access Structures</span></a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-2-2"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-2-3"><ul><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/ccdc-for-the-community/awards-and-sponsorship/"><span class="link-text">Awards and Sponsorship</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/ccdc-for-the-community/phd-studentships/"><span class="link-text">PhD Studentships</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/ccdc-for-the-community/people-in-the-community/"><span class="link-text">People in the Community</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/ccdc-for-the-community/people-in-the-community/csd-champions/"><span class="link-text">CSD Champions</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/ccdc-for-the-community/faire-grants/"><span class="link-text">FAIRE Grants</span></a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-2-4"><ul><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/community/ccdc-for-the-community/partnerships-and-initiatives/"><span class="link-text">Partnerships and Initiatives Overview</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/community/ccdc-for-the-community/partnerships-and-initiatives/csp-blind-test/"><span class="link-text">CSP Blind Test</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/community/ccdc-for-the-community/partnerships-and-initiatives/partnerships/"><span class="link-text">Memberships and Partnerships</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/community/ccdc-for-the-community/partnerships-and-initiatives/industry-led-development/"><span class="link-text">Industry-led Development</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/solutions/about-the-csd/csd-data-partnerships/"><span class="link-text">CSD Data Partnerships</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="https://www.ccdc.cam.ac.uk/csd-integratable-software/"><span class="link-text">Software Integrations</span></a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-2-5"><ul><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/education-and-outreach/"><span class="link-text">Education and Outreach Overview</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/education-and-outreach/education/"><span class="link-text">Education</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/education-and-outreach/outreach/"><span class="link-text">Outreach</span></a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-2-6"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-2-7"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-2-8"><ul><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/training-and-learning/"><span class="link-text">Training and Learning Overview</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/training-and-learning/csdu-modules/"><span class="link-text">Free Online Courses</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/training-and-learning/workshop-materials/"><span class="link-text">Self-Guided Workshops</span></a></li><li class=" mt-8 first:mt-0"><a target="" class="text-white" href="/community/training-and-learning/ccdc-videos/"><span class="link-text">Training and Support Videos</span></a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-2-9"><ul></ul></div><div class="absolute z-[-1] top-[-50%] left-[-50%] w-[200%] h-[200VH]"></div></div></li><li class="inline-flex items-center flex-1 h-full text-center border-grey-light border-r"><span class="flex justify-center items-center px-[8px] w-full h-full text-btn font-medium js-top-level-menu-item cursor-pointer" menu-id="3">Discover</span><div class="flex justify-start sub-menu js-sub-menu absolute left-0 top-[100px] w-full bg-black border-b border-black-border menu-3"><div class="w-1/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] border-black-border border-r text-left"><span class="h3 mb-[26px] text-white link-text inline-block">Discover</span><p class="leading-[24.65px]">Learn more and see how CSD data and software have been applied through case studies, webinars, whitepapers and more.</p></div><div class="w-1/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left max-h-[calc(100vh-100px)] overflow-auto"><ul><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/discover/">Discover All</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/discover/case-studies/">Case Studies</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/community/events/webinars/">Webinars</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/discover/whitepapers/">White Papers</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/discover/blog/">Blogs</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/discover/news/">News</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/community/events/">Events</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/contact-us/#newsletter">Newsletter</a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-3-0"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-3-1"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-3-2"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-3-3"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-3-4"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-3-5"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-3-6"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-3-7"><ul></ul></div><div class="absolute z-[-1] top-[-50%] left-[-50%] w-[200%] h-[200VH]"></div></div></li><li class="inline-flex items-center flex-1 h-full text-center border-grey-light border-r"><span class="flex justify-center items-center px-[8px] w-full h-full text-btn font-medium js-top-level-menu-item cursor-pointer" menu-id="4">Consultancy Services</span><div class="flex justify-start sub-menu js-sub-menu absolute left-0 top-[100px] w-full bg-black border-b border-black-border menu-4"><div class="w-1/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] border-black-border border-r text-left"><span class="h3 mb-[26px] text-white link-text inline-block">Consultancy Services</span><p class="leading-[24.65px]"></p></div><div class="w-1/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left max-h-[calc(100vh-100px)] overflow-auto"><ul><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/consultancy-services/">Consultancy Services Overview</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/consultancy-services/bespoke-training/">Bespoke Training</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/consultancy-services/data-management/">Data Management</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/consultancy-services/scientific-consultancy/">Scientific Consultancy</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/consultancy-services/technical-consultancy/">Technical Consultancy</a></li></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-4-0"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-4-1"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-4-2"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-4-3"><ul></ul></div><div class="third-menu w-1/2 js-third-menu w-2/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left overflow-auto max-h-[calc(100vh-100px)] hidden border-black-border border-l submenu submenu-4-4"><ul></ul></div><div class="absolute z-[-1] top-[-50%] left-[-50%] w-[200%] h-[200VH]"></div></div></li><li class="inline-flex items-center flex-1 h-full text-center border-grey-light border-r"><span class="flex justify-center items-center px-[8px] w-full h-full text-btn font-medium js-top-level-menu-item cursor-pointer" menu-id="5">Research</span><div class="flex justify-start sub-menu js-sub-menu absolute left-0 top-[100px] w-full bg-black border-b border-black-border menu-5"><div class="w-1/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] border-black-border border-r text-left"><span class="h3 mb-[26px] text-white link-text inline-block">Research</span><p class="leading-[24.65px]"></p></div><div class="w-1/4 p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] text-left max-h-[calc(100vh-100px)] overflow-auto"><ul><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/research/">Research Overview</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/research/exploratory/">Exploratory Science</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/research/discovery-science/">Discovery Science</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/research/solid-form/">Solid Form Science</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/research/computational-science/">Computational and Data Science</a></li><li class=" mb-[26px] last:mb-0"><a target="" class="text-grey-dark-2 js-second-level-menu-item hover:text-white" href="/research/particle-science/">Particle Science</a></li><li class=" mb-[26px] 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hover:bg-black hover:text-white cursor-pointer transition-all">Develop New Solid Form Materials</span></li><li class="filter-toggle"><span class="rounded-full py-4 px-4 lg:px-8 text-btn bg-grey-lightest default-state hover:bg-black hover:text-white cursor-pointer transition-all">Discover New Molecules</span></li><li class="filter-toggle"><span class="rounded-full py-4 px-4 lg:px-8 text-btn bg-grey-lightest default-state hover:bg-black hover:text-white cursor-pointer transition-all">End-to-End Molecular Design</span></li><li class="filter-toggle"><span class="rounded-full py-4 px-4 lg:px-8 text-btn bg-grey-lightest default-state hover:bg-black hover:text-white cursor-pointer transition-all">Integrate to other softwares</span></li><li class="filter-toggle"><span class="rounded-full py-4 px-4 lg:px-8 text-btn bg-grey-lightest default-state hover:bg-black hover:text-white cursor-pointer transition-all">Learn and Educate</span></li><li class="filter-toggle"><span class="rounded-full py-4 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experts</span></li></ul></div></div></div><div class="grid grid-cols-1 lg:grid-cols-2 3xl:grid-cols-4 mb-[-2px] mr-[-2px] border-b border-grey-light"><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/cellcheckcsd/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="CSD software" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="CSD software" src="https://www.ccdc.cam.ac.uk/media/CSD.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">CellCheckCSD</h2><p>Check unit cells during data collection.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/conquest/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Conquest_icon" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Conquest_icon" src="https://www.ccdc.cam.ac.uk/media/Conquest_icon.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">ConQuest</h2><p>Advanced 3D searching of the Cambridge Structural Database.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/csd/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="CSD software" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="CSD software" src="https://www.ccdc.cam.ac.uk/media/CSD.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">CSD</h2><p>The world’s database of validated and curated small-molecule organic and metal-organic crystal structures.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/csd-conformer-generator/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Mercury" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Mercury" src="https://www.ccdc.cam.ac.uk/media/Mercury.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">CSD Conformer Generator</h2><p>Generate plausible conformations, and diverse conformer ensembles, based on experimental data.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/csd-landscape-generator/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Mercury" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Mercury" src="https://www.ccdc.cam.ac.uk/media/Mercury.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">CSD Landscape Generator</h2><p>Quick, easy, and empirical solid form landscape generation.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/csd-python/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Product-Python" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Product-Python" src="https://www.ccdc.cam.ac.uk/media/Product-Python.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">CSD Python API</h2><p>Custom, repeatable, programmatic search and analysis of structural chemistry data.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/csdsymmetry/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="CSD software" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="CSD software" src="https://www.ccdc.cam.ac.uk/media/CSD.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">CSD Symmetry</h2><p>Observed molecular and crystallographic symmetry properties.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/csd-crossminer/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Crossminer" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Crossminer" src="https://www.ccdc.cam.ac.uk/media/Crossminer.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">CSD-CrossMiner</h2><p>Intuitive data mining to match molecules to targets.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/csd-editor/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Prequest" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Prequest" src="https://www.ccdc.cam.ac.uk/media/Prequest.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">CSD-Editor</h2><p>Build databases of your proprietary crystal structures.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/csd-theory-api/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Product-Python" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Product-Python" src="https://www.ccdc.cam.ac.uk/media/Product-Python.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">CSD-Theory API</h2><p>Programmatic access to your crystal structure prediction data, for repeatable, custom search and analysis.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/csd-theory-web/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Product-WebCSD" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Product-WebCSD" src="https://www.ccdc.cam.ac.uk/media/Product-WebCSD.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">CSD-Theory Web</h2><p>Display, search, and analyse your crystal structure prediction data in browser.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/encifer/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="EnCIFer software" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="EnCIFer software" src="https://www.ccdc.cam.ac.uk/media/Encifer.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">EnCIFer</h2><p>Check and edit CIFs without compromising the syntax.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/free-mercury/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Product-Mercury" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Product-Mercury" src="https://www.ccdc.cam.ac.uk/media/Product-Mercury.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">Free Mercury</h2><p>View, explore, and perform basic analyses on crystal structures.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/gold/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="GOLD icon" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="GOLD icon" src="https://www.ccdc.cam.ac.uk/media/512x512.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">GOLD</h2><p>Validated protein-ligand docking with standard rapid or expert customized settings, and no tokens.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/hermes/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Hermes software" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Hermes software" src="https://www.ccdc.cam.ac.uk/media/Hermes.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">Hermes</h2><p>View, analyse, and explore macromolecular structures.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/isostar/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Isostar" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Isostar" src="https://www.ccdc.cam.ac.uk/media/Isostar.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">IsoStar</h2><p>Structural insights from the world’s empirical results, to assess stability and interactions.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/macromolecule-hub/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="WebCSD-300&#215;300-645b98500b1f1" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="WebCSD-300&#215;300-645b98500b1f1" src="https://www.ccdc.cam.ac.uk/media/WebCSD-300x300-645b98500b1f1.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">Macromolecule Hub</h2><p>Mine the PDB and CSD global databases in one online platform.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/mercury/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Product-Mercury" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Product-Mercury" src="https://www.ccdc.cam.ac.uk/media/Product-Mercury.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">Mercury</h2><p>View, understand, and perform advanced analyses on crystal structures.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/mogul/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Product-Mogul" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Product-Mogul" src="https://www.ccdc.cam.ac.uk/media/Product-Mogul.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">Mogul</h2><p>Validation of experimental and predicted structures against empirical, peer-reviewed data.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/on-site-webcsd/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="CSD software" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="CSD software" src="https://www.ccdc.cam.ac.uk/media/CSD.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">On-Site WebCSD</h2><p>Easy, secure access to proprietary and public structural chemistry data in your browser.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/superstar/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="Superstar software" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="Superstar software" src="https://www.ccdc.cam.ac.uk/media/Product-Superstar.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" loading="lazy"/></noscript></span></div><h2 class="text-h5-sm lg:text-h5-lg 3xl:text-h5-3xl font-medium mb-4 mt-auto">SuperStar</h2><p>Visually probe protein-ligand structures and understand their binding sites.</p><div class="pt-2 lg:pt-7 flex justify-between mt-auto w-full"><span class="font-medium text-xs flex justify-between w-full items-center"><span class="link-text">View software</span><span class="w-7 h-7 flex items-center justify-center bg-blue rounded-full icon transition-all"><span class="block w-3 h-4"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512"><path class="transition-all" d="M218.101 38.101 198.302 57.9c-4.686 4.686-4.686 12.284 0 16.971L353.432 230H12c-6.627 0-12 5.373-12 12v28c0 6.627 5.373 12 12 12h341.432l-155.13 155.13c-4.686 4.686-4.686 12.284 0 16.971l19.799 19.799c4.686 4.686 12.284 4.686 16.971 0l209.414-209.414c4.686-4.686 4.686-12.284 0-16.971L235.071 38.101c-4.686-4.687-12.284-4.687-16.97 0z"></path></svg></span></span></span></div></div></a></div><div class="grid-tile md:border-r border-b border-grey-light"><a class="p-[24px] md:p-[32px] lg:p-[40px] xl:p-[48px] 2xl:p-[56px] 3xl:p-[64px] h-full flex items-end flex-row flex-wrap bg-white transition-all hover:bg-blue-light hover:text-white" href="/solutions/software/webcsd/"><div class="w-full h-full flex flex-col justify-start items-start"><div class="software-icon mb-8"><span style="box-sizing:border-box;display:inline-block;overflow:hidden;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;position:relative;max-width:100%"><span style="box-sizing:border-box;display:block;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0;max-width:100%"><img style="display:block;max-width:100%;width:initial;height:initial;background:none;opacity:1;border:0;margin:0;padding:0" alt="" aria-hidden="true" src="data:image/svg+xml,%3csvg%20xmlns=%27http://www.w3.org/2000/svg%27%20version=%271.1%27%20width=%2780%27%20height=%2780%27/%3e"/></span><img alt="" title="WebCSD" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%"/><noscript><img alt="" title="WebCSD" src="https://www.ccdc.cam.ac.uk/media/WebCSD.png" decoding="async" data-nimg="intrinsic" style="position:absolute;top:0;left:0;bottom:0;right:0;box-sizing:border-box;padding:0;border:none;margin:auto;display:block;width:0;height:0;min-width:100%;max-width:100%;min-height:100%;max-height:100%" 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2023","excerpt":"","template":"page-templates/software.php","breadcrumbs":"\u003cp id=\"breadcrumbs\"\u003e\u003cspan\u003e\u003cspan\u003e\u003ca href=\"https://ccdc12prod.wpengine.com/\"\u003eCCDC\u003c/a\u003e\u003c/span\u003e \u0026gt; \u003cspan\u003e\u003ca href=\"https://ccdc12prod.wpengine.com/solutions/\"\u003eSolutions\u003c/a\u003e\u003c/span\u003e \u0026gt; \u003cspan class=\"breadcrumb_last\" aria-current=\"page\"\u003eSoftware\u003c/span\u003e\u003c/span\u003e\u003c/p\u003e","author":"Ana Machado","request_a_demo_link":"https://www.ccdc.cam.ac.uk/request-a-demo/"},"acf":[{"acf_fc_layout":"resource_carousel","carousel_theme_colour":"green","carousel_alignment":"copy_left","carousel_pagination":false,"carousel_slides":[{"ID":2736,"post_author":"45","post_date":"2021-08-04 20:00:00","post_date_gmt":"2021-08-04 20:00:00","post_content":"\u003cp data-renderer-start-pos=\"588\"\u003eA CSD-Discovery licence provides access to a range of software and database tools covering scientific applications within the drug discovery field, which includes:\u003c/p\u003e\n\n\u003cul class=\"ak-ul\" data-indent-level=\"1\"\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"755\"\u003eGOLD, CCDC’s protein-ligand docking software.\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"804\"\u003eCSD-CrossMiner, which enables data-mining of protein and small molecule crystal structures in both the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB).\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"979\"\u003eLigand-based virtual screening workflow to find new hits.\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"1040\"\u003eCSD-Conformer Generator to generate molecular conformations.\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"1104\"\u003eCSD-Ligand Overlay for flexible alignment of ligands.\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"1104\"\u003eSuperStar, which is a knowledge-based pharmacophore prediction tool.\u003c/p\u003e\n\u003c/li\u003e\n\u003c/ul\u003e\n\u003cp data-renderer-start-pos=\"1233\"\u003eIn addition, the suite includes everything available in CSD-Core, a Mercury menu for CSD-Discovery and access to the CSD Python API. The recent 2021.1 release introduced even more advanced settings when \u003ca class=\"sc-cHGsZl lirsdj\" title=\"/Community/blog/gold-docking-python-api/\" href=\"/Community/blog/gold-docking-python-api/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003edocking with GOLD programmatically through the API\u003c/a\u003e, which includes water handling, side-chain flexibility and pharmacophore constraints—plus additional GOLD docking configuration flags.\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"1623\"\u003eTo learn more about how CSD-Discovery can support your research, click play! I’ll present some workflows that can you identify the best tool for your use case.\u003c/p\u003e\n\u003ciframe title=\"YouTube video player\" src=\"https://www.youtube.com/embed/SdGn4OwxgPA\" width=\"653\" height=\"366\" frameborder=\"0\" allowfullscreen=\"allowfullscreen\"\u003e\u003c/iframe\u003e\n\u003ch2 data-renderer-start-pos=\"1623\"\u003eRead more\u003c/h2\u003e\n\u003cp data-renderer-start-pos=\"2006\"\u003eLearn more about how \u003ca class=\"sc-cHGsZl lirsdj\" title=\"/Solutions/csd-discovery/\" href=\"/Solutions/csd-discovery/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003eCSD-Discovery provides a single place for pharmaceutical and agrochemical researchers to access the tools they need to discover new molecules.\u003c/a\u003e\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"2171\"\u003eSee more examples of \u003ca class=\"sc-cHGsZl lirsdj\" title=\"/solutions/ccdc-tools-in-action/\" href=\"/solutions/ccdc-tools-in-action/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003ehow CSD-Discovery supports discovery science around the world.\u003c/a\u003e\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"2256\"\u003eWatch tips and tricks for \u003ca class=\"sc-cHGsZl lirsdj\" title=\"/Community/blog/Getting-the-most-from-your-academic-CSD-licence/\" href=\"/Community/blog/Getting-the-most-from-your-academic-CSD-licence/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003egetting the most from your CSD-Enterprise licence in this short video\u003c/a\u003e.\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"2256\"\u003eWant to try it for yourself? \u003ca href=\"/media/Documentation/E8327590-2CDF-40AF-8092-28B67E58BE72/Ligand_Based_Virtual_Screening_Tutorial.pdf\"\u003eFollow a step-by-step tutorial on Ligand Based Virtual Screening here.\u003c/a\u003e\u003c/p\u003e","post_title":"Getting the most from CSD-Discovery: An overview of features, case studies and applications","post_excerpt":"\u003cp\u003e\u003cspan\u003eI\u0026rsquo;m a Research and Applications Scientist on the Discovery Science team at CCDC. In this short blog and accompanying video, I walk through how to make the most of your CSD-Enterprise licence using the tools in CSD-Discovery.\u0026nbsp;The video highlights the available software in the Discovery suite and how it might fit into a drug development workflow. I also present real-world examples of a variety of research applications, including identifying dynamic disorder in semiconductors, advancing COVID-19 research and understanding ALR2 inhibitors for the treatment of diabetes complications.\u003c/span\u003e\u003c/p\u003e","post_status":"publish","comment_status":"closed","ping_status":"closed","post_password":"","post_name":"how-to-get-the-most-from-csd-discovery","to_ping":"","pinged":"","post_modified":"2024-04-25 08:19:44","post_modified_gmt":"2024-04-25 08:19:44","post_content_filtered":"","post_parent":0,"guid":"https://ccdc12prod.wpengine.com/blog/how-to-get-the-most-from-csd-discovery/","menu_order":0,"post_type":"Post","post_mime_type":"","comment_count":"0","filter":"raw","featured_image":[false,"Software"],"url":"/discover/blog/how-to-get-the-most-from-csd-discovery/"},{"ID":2695,"post_author":"36","post_date":"2022-05-04 17:41:00","post_date_gmt":"2022-05-04 17:41:00","post_content":"\u003ch3\u003e\u003cstrong\u003eHow can solid form informatics highlight key properties like stability, dissolution, and bioavailability?\u003c/strong\u003e\u003c/h3\u003e\nSolid form informatics can \u003cspan data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"4fe837b0-eee9-4c22-ac04-5b0ed3342276\"\u003edistil \u003c/span\u003ethe information contained within crystal structure data into insights that rationally guide drug design and development. CCDC’s CSD-Materials software package leverages the Cambridge Structural Database (CSD), along with in-house structural databases, to help you optimize the solid form properties of a potential new API or engineer new compositions. Specifically, CSD-Materials can help you:\n\u003col\u003e\n \t\u003cli data-renderer-start-pos=\"1200\"\u003eCompare an experimental or predicted structure’s important geometries—including bond lengths, angles, ring geometries, and torsions—to those found in structural databases.\u003c/li\u003e\n \t\u003cli data-renderer-start-pos=\"1375\"\u003eIdentify the likelihood and strength of all hydrogen-bonding networks and understand any unusual \u003cspan data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"aa6aab83-d754-4513-a224-fc8a17a6ab20\"\u003egeometries \u003c/span\u003eof an observed hydrogen-bonding network, as it compares to other relevant known structures in the CSD.\u003c/li\u003e\n \t\u003cli data-renderer-start-pos=\"1589\"\u003eDetermine a molecule's preferred interactions and quickly evaluate the intermolecular packing of the crystal structure via an intuitive 3D visualization.\u003c/li\u003e\n\u003c/ol\u003e\n\u003ch3 data-renderer-start-pos=\"1746\"\u003e\u003cspan data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"a3fa92e9-9dc6-4c9a-b990-f0d4f5a3f9ba\"\u003e\u003cstrong\u003eGeometry check: identify preferred molecular geometries with CCDC’s Mogul component\u003c/strong\u003e\u003c/span\u003e\u003c/h3\u003e\n\u003cspan data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"a3fa92e9-9dc6-4c9a-b990-f0d4f5a3f9ba\"\u003e\u003cstrong\u003e\u003cimg src=\"/media/blog/Three-things-solid-form-informatics-can-tell-you-about-your-drug-candidate/Bond%20angle%20-%20NOBWIK%20-%20Mogul.png\" width=\"600\" height=\"511\" /\u003e\u003c/strong\u003e\u003c/span\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cem\u003eThe bond angle histogram for the C3-O4-C4 angle for CSD refcode NOBWIK.\u003c/em\u003e\u003c/p\u003e\nBy identifying unusual features, like uncommon torsions or bond angles, you can de-risk a potential new structure. The CSD-Materials component Mogul derives the quality of intramolecular geometries and can display distributions of important geometries based on the bond lengths, angles, ring geometries, and torsions of the expertly curated structures in the CSD.\n\n\u003cimg src=\"/media/blog/Three-things-solid-form-informatics-can-tell-you-about-your-drug-candidate/Torsion%20angle%20for%20SEDZOQ%20-%20Mogul.png\" width=\"600\" height=\"617\" /\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cem\u003eThe histogram from the torsion for the angle highlighted in green for CSD refcode SEDZOQ.\u003c/em\u003e\u003c/p\u003e\nIt's a great way to assess the geometry of experimental or predicted structures and predict the likely conformations of chemistry before a structure has even \u003cspan data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"76792ea4-4ffe-4327-8fac-91f8b9109ad5\"\u003ebeen \u003c/span\u003edetermined! You can also drill down into each report to see the individual structures driving the results, which can include up to 10,000 experimentally derived and peer-reviewed structures housed in the CSD.\n\u003cul\u003e\n \t\u003cli data-renderer-start-pos=\"2754\"\u003e\u003ca href=\"/Community/blog/Protein-ligand-complex-analysis-to-identify-unusual-torsional-geometry-in-drug-candidates/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003eRead how a researcher at Astex Pharmaceuticals used Mogul to analyze the geometry of drug-like ligand models for high-resolution crystallographic protein-ligand complexes.\u003c/a\u003e\u003c/li\u003e\n \t\u003cli data-renderer-start-pos=\"2929\"\u003e\u003ca href=\"/Community/educationalresources/CSDU/mogul-101-basics-of-analysing-molecular-geometries/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003eView our free, on-demand tutorial on how to run a Mogul geometry check\u003c/a\u003e.\u003c/li\u003e\n\u003c/ul\u003e\n\u003ch3 data-renderer-start-pos=\"3004\"\u003e\u003cstrong\u003eIntermolecular analysis: understand stability through Hydrogen Bond Propensity and Hydrogen Bond Statistics\u003c/strong\u003e\u003c/h3\u003e\n\u003cp data-renderer-start-pos=\"3114\"\u003eCSD-Materials has multiple components to help you understand how potential hydrogen-bonding networks may affect stability.\u003c/p\u003e\n\n\u003ch3\u003eCompare the relative likelihood of potential hydrogen-bonding networks with Hydrogen Bond Propensity (HBP)\u003c/h3\u003e\n\u003cimg src=\"/media/blog/Three-things-solid-form-informatics-can-tell-you-about-your-drug-candidate/Axitinib%20HBP%20example.png\" alt=\"\" width=\"650\" height=\"330\" /\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cem\u003eAn example of how to assess the risk of polymorphs using an HBP analysis. This graph is for the putative hydrogen-bonding networks for axitinib, a chemotherapy drug. Experimentally validated forms of axitinib that are found in the CSD, refcodes VUSDIX06 and VUSDIX04, are highlighted in red and green, respectively.\u003c/em\u003e\u003c/p\u003e\nHBP can help predict likely hydrogen bonds for a given molecule, assess crystal forms by identifying sub-optimal hydrogen bonding, calculate hydrogen bond propensities for individual donor and acceptor \u003cspan data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"f8b92cd8-4148-4f9f-8ea0-3288c0369976\"\u003egroup\u003c/span\u003e pairs, and perform a comprehensive analysis of hydrogen bonding on a set of structures.\n\u003cul\u003e\n \t\u003cli data-renderer-start-pos=\"3965\"\u003e\u003ca href=\"/Community/blog/Hydrogen-Bond-Propensity-tool-to-identify-polymorphs/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003eLearn more about HBP and its important role in derisking metastable solid forms\u003c/a\u003e.\u003c/li\u003e\n \t\u003cli data-renderer-start-pos=\"4049\"\u003e\u003ca href=\"/Community/blog/tools-in-action-CSD-materials-identifying-polymorphism-in-flunixin/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003eRead how a research team used HBP to characterize two polymorphs of an anti-inflammatory drug and predict the existence of additional forms.\u003c/a\u003e\u003c/li\u003e\n\u003c/ul\u003e\n\u003ch3\u003eUnderstanding the geometry of hydrogen-bonding networks with Hydrogen Bond Statistics\u003c/h3\u003e\n\u003cimg src=\"/media/blog/Three-things-solid-form-informatics-can-tell-you-about-your-drug-candidate/hydrogen%20bond%20statistics%20example.png\" width=\"700\" height=\"359\" /\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cem\u003eHydrogen Bond Statistics for CSD refcode: DEDMUX. \u003c/em\u003e\u003c/p\u003e\nHydrogen Bond Statistics allows you to analyze how typical the geometry of an observed hydrogen bond in a crystal structure is. It compares the interaction geometries from your predicted or experimental structure to the over 1.1 million crystal structures in the CSD so that you identify which hydrogen bonds may have a stabilizing effect. The easy-to-read histograms and charts place your structure relative to others, and you’re able to view the individual structures driving the graphs as well.\n\u003ch3\u003eWhat if my solid form doesn’t have hydrogen bonding?\u003c/h3\u003e\n\u003cp data-renderer-start-pos=\"4888\"\u003eHydrogen bonding can play a key role in identifying the risk of metastable polymorphs. But what if a system doesn't have hydrogen bonding or the hydrogen-bonding networks are the same in two different solid forms? The CSD-Materials suite goes beyond hydrogen bonding to look at other factors, like aromatic interactions.\u003c/p\u003e\n\n\u003cul\u003e\n \t\u003cli data-renderer-start-pos=\"5213\"\u003e\u003ca href=\"/News/List/CSD-Materials-for-analysis-of-solid-forms-in-early-phase-drug-discovery-AstraZeneca-case-study/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003eRead how AstraZeneca leveraged this additional functionality to de-risk the solid-state forms of a potential asset for immune-mediated diseases.\u003c/a\u003e\u003c/li\u003e\n\u003c/ul\u003e\n\u003ch3 style=\"font-style: inherit;\" data-renderer-start-pos=\"5361\"\u003e\u003cstrong\u003ePacking analysis: determine a molecule's preferred interactions with Full Interaction Maps (FIMs)\u003c/strong\u003e\u003c/h3\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cimg src=\"/media/blog/Three-things-solid-form-informatics-can-tell-you-about-your-drug-candidate/FIMS%20example%20-%20still%20image.png\" alt=\"\" width=\"720\" height=\"540\" /\u003e\u003cem\u003eThis is the Full Interaction Map for the SUTHAZ family of structures. The map compares the observed intermolecular interactions with preferred geometries for that type of interaction. The red regions of the map denote areas where there is a high probability of a hydrogen-bond acceptor, the blue regions denote likely \u003cspan id=\"7013c505-6b42-4bab-8a10-442400a118e8\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"7013c505-6b42-4bab-8a10-442400a118e8\"\u003ehydrogen-bond donors\u003c/span\u003e, and the yellow regions indicate potential interacting aromatic groups.\u003c/em\u003e\u003cimg src=\"/media/blog/Three-things-solid-form-informatics-can-tell-you-about-your-drug-candidate/Full%20Interactions%20Map%20example%20(1).wmv\" alt=\"\" /\u003e\u003c/p\u003e\nFIMs provide your molecule’s interaction preferences in the context of the observed crystal structure in an intuitive, 3D visualization. From this, you can assess the different interactions that occur in observed polymorphs, identify regions where a co-former interaction may result, explore the likely interactions of a molecule prior to crystallization, and learn where a solvent or an inhibitor may interact.\n\u003cul\u003e\n \t\u003cli data-renderer-start-pos=\"6290\"\u003e\u003ca href=\"https://doi.org/10.1039/C2CE25849H\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003eRead more about the science behind FIMs using three pharmaceutical compounds: sulfathiazole, anastrozole and cipamfylline.\u003c/a\u003e\u003c/li\u003e\n \t\u003cli data-renderer-start-pos=\"6416\"\u003e\u003ca href=\"/Community/educationalresources/CSDU/Analysing-intermolecular-interactions-FIMs/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003eWatch our free, on-demand tutorial on how you can analyze intermolecular interactions for small molecules with FIMs.\u003c/a\u003e\u003c/li\u003e\n\u003c/ul\u003e\n\u003ch3 data-renderer-start-pos=\"6536\"\u003eLearn more\u003c/h3\u003e\n\u003cp data-renderer-start-pos=\"6548\"\u003eSolid form informatics provides a knowledge-based approach to improve the effectiveness and quality of early-phase drug discovery research, as well as a rational approach to risk assessment. Want to learn more about how it can help your solid formulations for drug research?\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"6548\"\u003e\u003cstrong\u003e\u003ca href=\"https://info.ccdc.cam.ac.uk/solid-form-informatics-for-pharmaceuticals-and-fine-chemicals\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003eDownload our free whitepaper: \"Solid Form Informatics for Pharmaceuticals and Fine Chemicals\u003c/a\u003e\"\u003c/strong\u003e\u003c/p\u003e","post_title":"Three things solid form informatics can tell you about your drug candidate","post_excerpt":"\u003cp\u003eSolid form informatics allows researchers to assess exciting therapeutic candidates. By analyzing intra- and intermolecular interactions, geometries, and crystal structure packing, researchers are better able to understand the challenges associated with a potential new active pharmaceutical ingredient (API)\u0026mdash;like polymorphism and manufacturing risks\u0026mdash;in order to ensure the best candidates progress to the next stage of the development process. In this blog, we\u0026rsquo;ll look at three key insights that the CCDC\u0026rsquo;s solid form informatics approach can tell you about your drug candidate.\u003c/p\u003e","post_status":"publish","comment_status":"closed","ping_status":"closed","post_password":"","post_name":"three-things-solid-form-informatics-can-tell-you-about-your-drug-candidate","to_ping":"","pinged":"","post_modified":"2024-06-06 08:38:31","post_modified_gmt":"2024-06-06 08:38:31","post_content_filtered":"","post_parent":0,"guid":"https://ccdc12prod.wpengine.com/blog/three-things-solid-form-informatics-can-tell-you-about-your-drug-candidate/","menu_order":0,"post_type":"Post","post_mime_type":"","comment_count":"0","filter":"raw","featured_image":[false,"Software"],"url":"/discover/blog/three-things-solid-form-informatics-can-tell-you-about-your-drug-candidate/"},{"ID":2748,"post_author":"62","post_date":"2021-06-29 14:37:00","post_date_gmt":"2021-06-29 14:37:00","post_content":"\u003ch2\u003eWhat is Mercury?\u003c/h2\u003e\n\u003cimg src=\"/media/blog/the-difference-between-free-Mercury-and-full-licence-Mercury/Mercury%20Image%201.png\" alt=\"\" width=\"509\" height=\"482\" /\u003e\n\nMercury is our crystal structure visualisation, exploration and analysis software. It offers a comprehensive range of tools for 3D structure visualization and the exploration of crystal packing. It uses the unique data in the Cambridge Structural Database (CSD) as a knowledge base to help with molecular and crystallographic problems, like identifying likely molecular conformations and intermolecular interaction modes. Mercury also allows you to generate conformers based on geometrical statistics from the CSD.\n\u003cp data-renderer-start-pos=\"895\"\u003eLicensed versions of Mercury are available in all of CCDC’s software suites, including CSD-Core, CSD-Discovery and CSD-Materials. While these licences unlock different feature sets within Mercury to best support different application areas, CSD-Enterprise licences – including those for universities and academics – include all available Mercury features. The free version of Mercury through CSD-Community offers an abridged list of functionalities and access to a teaching subset of the CSD.\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"895\"\u003e\u003cstrong\u003e\u003ca title=\"Academic CSD licence comparison table\" href=\"https://5700241.fs1.hubspotusercontent-na1.net/hubfs/5700241/Brochures,%20Flyers%20and%20infographics/Datasheet%20academic.pdf\" target=\"_blank\" rel=\"noopener\"\u003eQuick comparison table: what is included in academic licence options free mercury vs paid mercury.\u003c/a\u003e\u003c/strong\u003e\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"895\"\u003e\u003cstrong\u003e\u003ca title=\"Industrial CSD licence comparison table\" href=\"https://5700241.fs1.hubspotusercontent-na1.net/hubfs/5700241/Brochures,%20Flyers%20and%20infographics/Datasheet%20industrial.pdf\" target=\"_blank\" rel=\"noopener\"\u003eQuick comparison table: what is included in industrial CSD licence options.\u003c/a\u003e\u003c/strong\u003e\u003c/p\u003e\n\u003cp id=\"[hardBreak]Standard-Statement-=-Note:-Free-Mercury-is-only-for-Non-Commercial-use.-Please-contact-us-for-Commercial-use.\" data-renderer-start-pos=\"8403\"\u003e\u003cem data-renderer-mark=\"true\"\u003e\u003cstrong data-renderer-mark=\"true\"\u003eNote: Free Mercury is only for Non-Commercial use. Please contact us for Commercial use.\u003c/strong\u003e\u003c/em\u003e\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"8403\"\u003e\u003c/p\u003e\n\n\u003ch2\u003eWho can use free Mercury?\u003c/h2\u003e\n\u003cp data-renderer-start-pos=\"1496\"\u003e\u003cspan id=\"7c9ee6b3-b14e-4ac8-b8ba-92f9a79bed68\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"7c9ee6b3-b14e-4ac8-b8ba-92f9a79bed68\"\u003eThe free version of Mercury is available to everybody as part of CSD-Community\u003c/span\u003e, and it is meant to support non-commercial, structural science research. Users are permitted to download and use a single copy of the program and accompanying documentation solely for non-commercial or teaching purposes.\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"1496\"\u003eIf you are working at or collaborating with a commercial company, please contact us to discuss access options.\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"1496\"\u003e\u003c/p\u003e\n\n\u003ch2 id=\"What-can-you-do-in-the-free-version-of-Mercury?\" data-renderer-start-pos=\"1813\"\u003eWhat can you do in the free version of Mercury?\u003c/h2\u003e\n\u003cp data-renderer-start-pos=\"1862\"\u003eThe free (or CSD-Community) version of Mercury supports \u003cspan id=\"b051b83c-6c56-4a42-b0ad-2ec66e89008b\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"b051b83c-6c56-4a42-b0ad-2ec66e89008b\"\u003eexploring\u003c/span\u003e crystal structures, customising display settings and generating publication-quality images. For example, with the free version of Mercury you can:\u003c/p\u003e\n\n\u003cul class=\"ak-ul\" data-indent-level=\"1\"\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"2078\"\u003eOpen chemical \u0026amp; structural files including MOL2, CIF, RES, PDB and other formats (\u003ca class=\"sc-iBmynh ivOcDT\" title=\"/support-and-resources/support/case/?caseid=503e7bec-4824-42f1-82ca-0991f6c9062a\" href=\"/support-and-resources/support/case/?caseid=503e7bec-4824-42f1-82ca-0991f6c9062a\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003esee the full list here\u003c/a\u003e).\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003eCrystal packing\u003c/li\u003e\n\u003c/ul\u003e\n\u003cul class=\"ak-ul\" data-indent-level=\"1\"\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"2188\"\u003eView chemical structures in 3D, customise their appearance, display symmetry and other features.\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"2288\"\u003eExplore crystallographic structures through their longer-range interactions such as hydrogen bonds, short contacts and polymeric expansion.\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"2431\"\u003eAccess the \u003ca class=\"sc-iBmynh ivOcDT\" title=\"/Community/educationalresources/teaching-database/\" href=\"/Community/educationalresources/teaching-database/\" data-renderer-mark=\"true\"\u003eCSD Teaching Subset\u003c/a\u003e to explore and understand key concepts in chemistry.\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"2518\"\u003eCreate high-resolution images of structure\u003cspan id=\"2f3e3efc-52b0-44a9-b459-7f9b9758cb63\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"2f3e3efc-52b0-44a9-b459-7f9b9758cb63\"\u003es\u003c/span\u003e for publications, lab reports, or presentations (\u003ca class=\"sc-iBmynh ivOcDT\" title=\"/support-and-resources/support/case/?caseid=21358359-191f-4ae9-b977-afddf6d61a27\" href=\"/support-and-resources/support/case/?caseid=21358359-191f-4ae9-b977-afddf6d61a27\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003esee how to reference Mercury here\u003c/a\u003e).\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"2650\"\u003eGenerate a file to 3D print molecular \u0026amp; crystallographic structures.\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"2722\"\u003eSimulate PXRD patterns.\u003c/p\u003e\n\u003c/li\u003e\n\u003c/ul\u003e\n\u003ch2 id=\"What-functionalities-are-not-available-in-the-free-version-of-Mercury?\" data-renderer-start-pos=\"2749\"\u003eWhat functionalities are not available in the free version of Mercury?\u003c/h2\u003e\n\u003cp data-renderer-start-pos=\"2821\"\u003eThe following tools are only available through a paid licence version of Mercury:\u003c/p\u003e\n\n\u003cul class=\"ak-ul\" data-indent-level=\"1\"\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"2906\"\u003e\u003cspan id=\"85b5d48d-99cb-4e50-b637-8785263879c4\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"85b5d48d-99cb-4e50-b637-8785263879c4\"\u003eMolecule and structure editing\u003c/span\u003e\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"2940\"\u003eDisplay of voids and hydrogen-bond graph sets\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"2989\"\u003e\u003cspan id=\"85b5d48d-99cb-4e50-b637-8785263879c4\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"85b5d48d-99cb-4e50-b637-8785263879c4\"\u003ePlotting, charting and reporting\u003c/span\u003e structural data\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"3041\"\u003e\u003cspan id=\"85b5d48d-99cb-4e50-b637-8785263879c4\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"85b5d48d-99cb-4e50-b637-8785263879c4\"\u003eDescriptive statistics\u003c/span\u003e on structural data\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"3086\"\u003e\u003cspan id=\"85b5d48d-99cb-4e50-b637-8785263879c4\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"85b5d48d-99cb-4e50-b637-8785263879c4\"\u003eConformation analysis, including bond length, valence angle, torsion angle and \u003cspan id=\"142df594-cbd5-4e35-b38a-769e3314f4ff\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"142df594-cbd5-4e35-b38a-769e3314f4ff\"\u003ering geometry assessment\u003c/span\u003e\u003c/span\u003e\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"3193\"\u003e\u003cspan id=\"85b5d48d-99cb-4e50-b637-8785263879c4\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"85b5d48d-99cb-4e50-b637-8785263879c4\"\u003eConformer generat\u003c/span\u003eion\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"3217\"\u003e\u003cspan id=\"85b5d48d-99cb-4e50-b637-8785263879c4\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"85b5d48d-99cb-4e50-b637-8785263879c4\"\u003eLigand-based drug discovery features, like ligand overla\u003cspan id=\"b353a42e-9d69-4021-9e92-8818d20d061d\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"b353a42e-9d69-4021-9e92-8818d20d061d\"\u003ey, field-based ligand screener\u003c/span\u003e\u003c/span\u003e\u003c/p\u003e\n\u003c/li\u003e\n \t\u003cli\u003e\n\u003cp data-renderer-start-pos=\"3307\"\u003e\u003cspan id=\"85b5d48d-99cb-4e50-b637-8785263879c4\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"85b5d48d-99cb-4e50-b637-8785263879c4\"\u003e\u003cspan id=\"25f22fa0-7fa8-4628-8de8-88752772c4d7\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"25f22fa0-7fa8-4628-8de8-88752772c4d7\"\u003eSolid-form analysis\u003c/span\u003e features, like motif searching, packing feature searching, calculations, hydrogen bond propensity and coordination, full interaction maps, hydrate or solvate analysis, aromatic analysis and co-crystal design\u003c/span\u003e\u003c/p\u003e\n\u003c/li\u003e\n\u003c/ul\u003e\n\u003cblockquote\u003e\u003ca href=\"https://f.hubspotusercontent40.net/hubfs/5700241/Brochures,%20Flyers%20and%20infographics/Datasheet%20academic.pdf\" target=\"_blank\" rel=\"noopener\"\u003e\u003cstrong\u003e\u003cspan data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"85b5d48d-99cb-4e50-b637-8785263879c4\"\u003eSee a quick comparison table of the features in free Mercury vs full licence Mercury here.\u003c/span\u003e\u003c/strong\u003e\u003c/a\u003e\u003c/blockquote\u003e\n\u003ch2\u003eWhat are some examples of what you can do with the licence-only functionalities?\u003c/h2\u003e\n\u003cp data-renderer-start-pos=\"3620\"\u003eThe free version of Mercury only offers access to 750+ structures in our teaching database, which are selected to demonstrate key chemistry concepts for learning and teaching. The CSD houses over 1.1 million structures which are all available in the full licence version of Mercury.\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"3905\"\u003eWe also recommend you edit the structures and assign bonds when you first open structures through Mercury; however, that functionality is only available with a paid licence. And while the free version supports most display options, you can’t display voids, which is one of the most popular features in the licenced versions.\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"4231\"\u003eBelow are additional examples of popular functionalities only available through a CSD-Core, CSD-Discovery, CSD-Materials or CSD-Enterprise licence.\u003c/p\u003e\n\n\u003ch3\u003e\u003c/h3\u003e\n\u003ch3 id=\"Overlaying-Molecules\" data-renderer-start-pos=\"5023\"\u003e\u003cspan id=\"b74c1a88-6d2b-4e83-b2c0-3658a534289a\" class=\"inline-highlight active-highlight\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"b74c1a88-6d2b-4e83-b2c0-3658a534289a\"\u003eOverlaying Molecules\u003c/span\u003e\u003c/h3\u003e\n\u003cspan class=\"inline-highlight active-highlight\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"b74c1a88-6d2b-4e83-b2c0-3658a534289a\"\u003e\u003cimg src=\"/media/blog/the-difference-between-free-Mercury-and-full-licence-Mercury/Overlaying%20molecules%201.png\" alt=\"\" width=\"376\" height=\"237\" /\u003e\u003cimg src=\"/media/blog/the-difference-between-free-Mercury-and-full-licence-Mercury/Overlaying%20molecules%202.png\" alt=\"\" width=\"296\" height=\"208\" /\u003e\u003c/span\u003e\n\n\u003cspan class=\"inline-highlight active-highlight\" data-renderer-mark=\"true\" data-mark-type=\"annotation\" data-mark-annotation-type=\"inlineComment\" data-id=\"b74c1a88-6d2b-4e83-b2c0-3658a534289a\"\u003eThis tool enables you to see how two molecules within the same structure differ. For example, if you have a multi-molecule structure (Z'\u0026gt;1), and you’re having a hard time seeing both structures – potentially because the two molecules look so similar – this tool can help. It overlaps two molecules from the same asymmetric unit cell to compare conformations. It will also provide symmetry information that may highlight a property of interest, like whether there is an inversion centre.\u003c/span\u003e\n\u003ch3 id=\"Structure-Overlay\" data-renderer-start-pos=\"5544\"\u003eStructure Overlay\u003c/h3\u003e\n\u003cimg src=\"/media/blog/the-difference-between-free-Mercury-and-full-licence-Mercury/structure%20overlay%201.png\" alt=\"\" width=\"586\" height=\"286\" /\u003e\n\nYou can also overlay molecules that are not in the same structure. This can be helpful to visualise the effects of a solvate – for example, to see if it is causing a geometric rearrangement in a pharmaceutical ingredient or another molecule of interest.\n\u003ch3 id=\"Display-Bravais,-Friedel,-Donnay-and-Harker-(BFDH)-Crystal-Morphology\" data-renderer-start-pos=\"5824\"\u003eDisplay Bravais, Friedel, Donnay and Harker (BFDH) Crystal Morphology\u003c/h3\u003e\n\u003cimg src=\"/media/blog/the-difference-between-free-Mercury-and-full-licence-Mercury/BFDH.png\" alt=\"\" width=\"682\" height=\"327\" /\u003e\n\u003cp data-renderer-start-pos=\"5898\"\u003eThis tool calculates the crystal morphology based on the unit cell and predicts how molecules are arranged within the crystal. You can select to fill the BFDH crystal with those molecules with molecular centroids within all BFDH facets. This can help you understand and control growth morphology – for example, it can show you which structures might inhibit crystal growth. It can also be helpful to see which functional groups are exposed on each facet of the crystal.\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"6369\"\u003e\u003ca class=\"sc-iBmynh ivOcDT\" title=\"https://journals.iucr.org/j/issues/2020/01/00/gj5232/index.html\" href=\"https://journals.iucr.org/j/issues/2020/01/00/gj5232/index.html\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003eRead about more tools in Mercury and their applications here.\u003c/a\u003e\u003c/p\u003e\n\n\u003ch2\u003eHow can I get a Mercury licence?\u003c/h2\u003e\n\u003cp data-renderer-start-pos=\"6466\"\u003eThere are a few options, and we’d love to help you find the right licence for your purposes. To get more information, \u003ca class=\"sc-iBmynh ivOcDT\" title=\"/theccdcprofile/contactus/Enquiry/products\" href=\"/theccdcprofile/contactus/Enquiry/products\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003econtact us here. \u003c/a\u003e\u003c/p\u003e\n\u003cp data-renderer-start-pos=\"6603\"\u003eOr, if you don’t need all functions, for internal research, development or teaching \u003ca class=\"sc-iBmynh ivOcDT\" title=\"/Community/csd-community/freemercury/\" href=\"/Community/csd-community/freemercury/\" target=\"_blank\" rel=\"noopener\" data-renderer-mark=\"true\"\u003edownload the free version of Mercury through CSD-Community here\u003c/a\u003e.\u003c/p\u003e","post_title":"What's the difference between free Mercury and full-licence Mercury?","post_excerpt":"\u003cp\u003e\u003cspan\u003eThe CCDC offers a selection of products and services free of charge for the benefit of the scientific community, which includes a free version of Mercury. While the free version supports several functionalities, many popular features are only available with a licence. Here we explain the differences between the free and paid licence versions of Mercury.\u003c/span\u003e\u003c/p\u003e\n\u003cp\u003eNote: Free Mercury is only for Non-Commercial use. Please contact us for Commercial use.\u003c/p\u003e","post_status":"publish","comment_status":"closed","ping_status":"closed","post_password":"","post_name":"the-difference-between-free-mercury-and-full-licence-mercury","to_ping":"","pinged":"","post_modified":"2024-06-06 10:50:04","post_modified_gmt":"2024-06-06 10:50:04","post_content_filtered":"","post_parent":0,"guid":"https://ccdc12prod.wpengine.com/blog/the-difference-between-free-mercury-and-full-licence-mercury/","menu_order":0,"post_type":"Post","post_mime_type":"","comment_count":"0","filter":"raw","featured_image":[false,"Software"],"url":"/discover/blog/the-difference-between-free-mercury-and-full-licence-mercury/"},{"ID":2878,"post_author":"53","post_date":"2019-10-10 12:35:00","post_date_gmt":"2019-10-10 12:35:00","post_content":"It was a very timely review as its publication almost concurred with the time when \u003cstrong\u003e\u003ca href=\"/csd-1-million/\" target=\"_blank\" rel=\"noopener\"\u003ethe millionth crystal structure was added to the CSD\u003c/a\u003e\u003c/strong\u003e. What a perfect moment to recollect and share with the scientific community the value of this highly curated database and the insights that can be gained from it.\n\nAmong all the great research reviewed in the article, I was particularly intrigued by how, in the last decade, the CSD was used to aid in the design of biologically-active molecules.\n\nHere, I will highlight few successful applications of the CSD in the field.\n\nDrug designers started to make use of the CSD back in the eighties, with the aim to learn more about molecular geometries and interactions. Later, the CSD also became a provider of data needed for the development of novel drug-design software such as LUDI [1] and DOCK [2] .\n\nNowadays, both drug designers and client applications still heavily use the CSD. It remains an invaluable resource when it comes to understanding molecular shapes and molecular recognition, and it’s undoubtedly a diverse 3D chemical database.\n\u003ch3\u003eUnderstanding molecular shapes\u003c/h3\u003e\nProtein-ligand recognition is driven by two key aspects: shape complementarity and molecular interactions. Being able to predict the energetically accessible molecular geometries is, therefore, of crucial importance in rational drug design. Unlike force fields and quantum mechanical calculations, knowledge-based methods derived from crystallographic data have the advantage of being based on precise, experimental information. Furthermore, molecular conformations in a condensed phase, like those in the CSD, tend to resemble extended conformations adopted by ligands when bound to a protein. Small-molecule crystals are held together by favourable intermolecular interactions (e.g. hydrogen bonds) rather than intramolecular forces. In contrast, theoretical in vacuo energy calculations are biased toward folded conformations, which enable favourable intramolecular contacts to be made.\n\nThe vast literature produced by scientists over the years about the value of the CSD on assessing conformational preferences, concluded that torsion information derived from small-molecule crystal structures can provide useful hints for designing molecules with desired shapes. Applications of the CSD span from the selection of linking groups, to docking-solution validation, to conformational locking via intramolecular H-bonding, to rationalisation of inactivity.\n\nAn illustrative example of how advanced searches in the CSD can assist to better understand the conformational spaces was published by a team from Roche Basel. Knowledge derived from the CSD enabled rationalisation of the inactivity of benzamide inhibitors of tissue factor/factor VII (TF/F.VIIa). With the aim of generating selective inhibitors of TF/F.VIIa, rational drug design resulted in compounds 1 and compound 2 of Figure 1. Design was meant to optimise the well-known binding mode of ligands to this target which sees the benzamidine moiety binding to the S1 pocket and the phenyl ring in the S3 pocket, with the addition of a small alkyl group to the benzylic position, in order to occupy the S2 pocket that is specific for the F.VIIa active site.\n\nHowever, neither one of the two designed inhibitors showed any activity against TF/F.VIIa. Detailed investigations of the anticipated binding mode showed that the required nearly coplanar arrangement between the alkyl group and the amide nitrogen in the C(sp\u003csub\u003e2\u003c/sub\u003e )\u003cstrong\u003e−C(CH\u003csub\u003e3\u003c/sub\u003e)− CO−NH\u003c/strong\u003e− fragment, was not favourable.\n\nCSD searches for the corresponding fragment showed that the particular coplanar geometry was very unlikely, and the fragment would rather have a strong preference to adopt torsion angles in the range of 120-150° (see top histogram in Figure 1). In contrast, the related mandelic acid fragment C(sp\u003csub\u003e2\u003c/sub\u003e )\u003cstrong\u003e−C(O)− CO−NH\u003c/strong\u003e−, where the alkyl group is replaced by an alkoxy group, showed a preference for the desired rotamer (bottom plot in Figure 1). This finding led to the design of a new 11 μM inhibitor (compound \u003cstrong\u003e4\u003c/strong\u003e in Figure 1), giving entry to a new class of inhibitors that have the desired conformational preference to selectively bind F.VIIa (Brameld \u003cem\u003eetal., \u003c/em\u003e \u003cem\u003eJ. Chem. Inf. Model\u003c/em\u003e. \u003cstrong\u003e2008\u003c/strong\u003e, 48, 1−24.\u003cstrong\u003e \u003ca href=\"https://pubs.acs.org/doi/10.1021/ci7002494\"\u003eDOI: 10.1021/ci7002494\u003c/a\u003e\u003c/strong\u003e).\n\n\u003cimg src=\"/media/blog/designing-of-biologically-active-molecules/Rational%20design%20of%20TF%20F.VIIa%20inhibitors.jpg\" alt=\"\" width=\"490\" height=\"500\" /\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cem\u003eFigure 1: Rational design of TF/F.VIIa inhibitors. Compounds \u003cstrong\u003e1 \u003c/strong\u003eand \u003cstrong\u003e2\u003c/strong\u003e were found to be inactive as inhibitors because their preferred conformations do not fit the active site. The mandelic acid analogues (\u003cstrong\u003e4\u003c/strong\u003e and \u003cstrong\u003e5\u003c/strong\u003e) have different conformational preferences that allow the molecule to bind the TF/F.VIIa.\u003c/em\u003e\u003c/p\u003e\n\n\u003ch3\u003eUnderstanding Molecular Recognition\u003c/h3\u003e\nThe strong publication record demonstrating CSD applications to rationalise molecular geometries is highly complimented by examples where the fully curated crystallographic information derived from the CSD has been used to analyse molecular interactions.\n\nUnderstanding and optimising the interactions between a ligand and the protein binding site is fundamental in many research applications including rational drug design and crystal engineering.\n\nHowever, as Wood and Taylor state in the review, despite the undiscussed value of the CSD, two issues should be considered when non-bonded contacts in small molecule structures are used to predict what might occur between proteins and ligands. First, contacts across crystallographic inversion centres are often favoured by crystal packing and may not always be good models for interaction likelihoods in chiral environments. Second, the ratio of hydrogen bond donors to acceptors is much higher in proteins than in small-molecule crystal structures, so H-bonds to weak acceptors are more likely to form in protein−ligand complexes than in CSD structures.\n\u003cp style=\"text-align: left;\"\u003e\u003cstrong\u003e\u003ca href=\"/solutions/csd-system/components/isostar/\" target=\"_blank\" rel=\"noopener\"\u003eIsoStar\u003c/a\u003e\u003c/strong\u003e, the intermolecular contacts knowledge base library derived from CSD and PDB data, stores scatterplots that reveal information about how functional groups interact with each other. Such scatterplots are the results of searches in the CSD, or PDB, for non-bonded interactions between a pair of functional groups. Figure 2 is an example of IsoStar scatterplots, it shows the distribution of OH and NH groups around 1,3,4-thiadiazole ring. Two conclusions can be drawn from that plot: (a) the nitrogen atoms are good but directional H-bond acceptors—it is rare for donor groups to point to the middle of the N=N bond—and (b) the thiadiazole sulfur rarely, if ever, acts as an acceptor.\u003c/p\u003e\n\u003cimg src=\"/media/blog/designing-of-biologically-active-molecules/CSD-based%20IsoStar.jpg\" alt=\": CSD-based IsoStar plot of N–H and O–H distribution around 1,3,4-thiadiazole\" width=\"512\" height=\"385\" /\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cem\u003eFigure 2: CSD-based IsoStar plot of N–H and O–H distribution around 1,3,4-thiadiazole. Each contact is shown twice, the extra one being generated by reflection in the mirror plane of the thiadiazole moiety perpendicular to the plane of the figure.\u003c/em\u003e\u003c/p\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cem\u003e \u003c/em\u003e\u003c/p\u003e\nIsoStar information on the frequencies and directionalities of intermolecular contacts is particularly relevant to medicinal chemists interested in identifying bioisosteric replacements, and to molecular modellers engaged in structure-based drug design. To fulfil these requirements some programs have been developed on top of the IsoStar library (i.e. \u003cstrong\u003e\u003ca href=\"/solutions/csd-enterprise/applications/full-interaction-maps/\" target=\"_blank\" rel=\"noopener\"\u003eFull Interaction Maps\u003c/a\u003e\u003c/strong\u003e (FIMs), \u003cstrong\u003e\u003ca href=\"/solutions/csd-discovery/components/superstar/\" target=\"_blank\" rel=\"noopener\"\u003eSuperStar\u003c/a\u003e \u003c/strong\u003eand \u003cstrong\u003e\u003ca href=\"/solutions/csd-discovery/applications/fragment-hotspots/\" target=\"_blank\" rel=\"noopener\"\u003eFragment Hotspot Maps\u003c/a\u003e\u003c/strong\u003e). They help scientists to gain insights about intermolecular interaction patterns between functional groups in the context of either small-molecule crystal structures (FIMs) and protein-ligand complexes (\u003cstrong\u003e\u003ca href=\"/solutions/csd-discovery/components/superstar/\" target=\"_blank\" rel=\"noopener\"\u003eSuperStar\u003c/a\u003e\u003c/strong\u003e and \u003cstrong\u003e\u003ca href=\"/solutions/csd-discovery/applications/fragment-hotspots/\" target=\"_blank\" rel=\"noopener\"\u003eFragment Hotspot Maps\u003c/a\u003e\u003c/strong\u003e).\n\nSuperStar has been particularly useful to identify potential binding hotspots in proteins and ligands. It uses crystallographic information to generate composite propensity maps for protein binding sites by estimating the probability of an interaction between a protein and a small functional group (such as methyl or carbonyl group), based on how often the interaction has been observed in the IsoStar library. SuperStar has been extensively used in drug discovery to validate hypothesized docking poses and to identify structural waters in protein binding sites.\n\nHowever, SuperStar indicates where single interactions can occur, not where whole fragments can be placed. To overcome this limitation, a modified algorithm has been developed, where three SuperStar maps are simultaneously generated to indicate favourable grid points for carbonyl oxygen, uncharged NH, and aromatic CH. Deeply buried grid points, corresponding to regions of high SuperStar scores, are then examined to produce fragment hotspot maps. These maps highlight pockets that are sufficiently big to accommodate the probe atom (e.g. carbonyl oxygen) and an attached hydrophobic fragment in a preferred orientation for binding. Figure 3 shows the stages in the calculation of the fragment hotspot maps.\n\nAn application of this program was recently published by Roca et al. from the Biological Research Center in Spain (Roca \u003cem\u003eet.al, J Enzyme Inhib Med Chem, \u003c/em\u003e\u003cstrong\u003e2018\u003c/strong\u003e\u003cem\u003e, \u003c/em\u003e33, 1034-1047 DOI: 10.1080/14756366.2018.1476502.) to identify allosteric sites of acetylcholinesterase. Since allosterism represents a powerful means to regulate non-classical protein functions, allosteric sites of acetylcholinesterase were targeted to design more selective molecules that will modulate the non-hydrolytic functions of cholinergic system.\n\nIn this study, they used the fragment hotspot maps programme to identify the key residues that would allow a fragment to effectively bind to two predicted allosteric cavities of the acetylcholinesterase. The combination of the fragment hot spot maps programme with other computational and experimental tools led to the identification of several allosteric compounds able to modulate the non-hydrolytic functions of the acethylcolinesterase.\n\n\u003cimg src=\"/media/blog/designing-of-biologically-active-molecules/figure%203.jpg\" alt=\"\" width=\"100%\" /\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cem\u003eFigure 3: Example enzyme with atomic SuperStar propensity (left), propensities weighted by degree of burial (center), and fragment hotspot map (right). Yellow, hydrophobic map; blue, H-bond donor; red, H-bond acceptor.\u003c/em\u003e\u003c/p\u003e\n\n\u003ch3\u003eOptimising Aqueous Solubility\u003c/h3\u003e\nIn recent years, CSD interaction data found a promising application during the lead optimisation phase of the drug discovery process. Optimising solubility is a continuous challenge for the pharma industries. It has been reported that more than 40% of new chemical compounds developed in the pharmaceutical industry are practically insoluble in water.\n\nTwo key determinants of low aqueous solubility are: (i) poor solvation (i.e., unfavorable solute-solvent interactions in solution) and (ii) high crystal lattice energy (i.e., strong solute-solute interactions in the solid state). CSD interaction data can be used to suggest ways of improving the latter as notably shown by Scott et al. from AstraZeneca (Scott \u003cem\u003eet al.,\u003c/em\u003e \u003cem\u003eJ. Med. Chem. \u003c/em\u003e\u003cstrong\u003e2012\u003c/strong\u003e, 55, 5361–5379. \u003ca href=\"https://pubs.acs.org/doi/10.1021/jm300310c\"\u003eDOI: 10.1021/jm300310c\u003c/a\u003e).\n\nThey inspected the molecular interaction pattern in the crystal structure of a potent, but poorly water soluble GPR119 agonist and observed a peculiar head-to-head intermolecular interaction between aryl-bound methylsulfone groups (Figure 4). A search in the CSD proved that this was a very common motif and hinted that such a packing arrangement could contribute to the strong lattice energy of the compound and therefore the undesirable solubility. Indeed, replacing the aryl methyl sulfone moiety with a cyanopyridyl group retained the potency and increased the solubility by 2 orders of magnitude.\n\n\u003cimg src=\"/media/blog/designing-of-biologically-active-molecules/Motifs%20in%20the%20crystal%20structure.jpg\" alt=\"Motifs in the crystal structure of a potent GPR119 agonist\" width=\"100%\" /\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cem\u003eFigure 4: Motifs in the crystal structure of a potent GPR119 agonist. The head-to-head motif between methylsulfone groups occurs very frequently in the CSD and was deduced to be a key factor in increasing lattice energy thereby reducing solubility\u003c/em\u003e.\u003c/p\u003e\n\n\u003ch3\u003eThe CSD as a Diverse Chemical Database\u003c/h3\u003e\nTelling how diverse (or similar) structures are within a chemical database is very subjective. The rationale behind Wood \u0026amp; Taylor’s description of the CSD as a diverse database is the fact that if a synthetic chemist makes an interesting or unusual compound, you can be sure that he or she will ask for its crystal structure to be solved and this structure will be then included in the CSD.\n\nThus, the CSD is replete with novel molecules and it is an attractive database to use for searches designed to find new leads for drug discovery projects. In addition, 3D searches of the CSD will have the advantage that the molecular conformations therein are proven to exist. However, on the flip side, hits resulting from CSD searches might be interesting but physical samples are unlikely to be available for testing. Therefore, the diversity of the CSD can be fully utilized in projects where synthetic effort is available.\n\nDifferent types of database search techniques exist (e.g. pharmacophore searching, scaffold hopping, searches for bioisosteres or linker groups, shape matching) with some obvious overlap between them which makes it difficult to precisely assign a given search to the appropriate class.\n\nAn interesting example of scaffold hopping after using the fragment libraries derived from the CSD was described by Kuhn et al. (Kuhn \u003cem\u003eet al., \u003c/em\u003e\u003cem\u003eJ. Med. Chem.\u003c/em\u003e \u003cstrong\u003e2016\u003c/strong\u003e, 59, 4087– 4102, DOI: 10.1021/acs.jmedchem.5b01875). In this work the researchers wanted to replace a meta-substituted phenyl ring in the centre of a known BACE1 inhibitor (compound 19 in Figure 5) with a more polar linking group in order to improve the physicochemical properties. Fragments were searched in the CSD for the best possible replacement – whilst keeping all connected residues, i.e., the rest of the query compound in place, using the ReCore program distributed by BioSolveIt.\n\u003cp style=\"text-align: left;\"\u003eReCore search suggested a \u003cem\u003etrans-\u003c/em\u003ecyclopropylketone linker as a polar replacement to a meta-substituted phenyl ring (CSD entry FUQGAZ), that looked an almost perfect geometric match. Incorporating this fragment into the original compound led to a slightly more potent BACE1 inhibitor with lower log \u003cem\u003eD \u003c/em\u003eand improved aqueous solubility (compound 20 in the Figure 5).\u003c/p\u003e\n\u003cimg src=\"/media/blog/designing-of-biologically-active-molecules/Original%20BACE1%20inhibitor%20and%20the%20planar%20analogue.jpg\" alt=\"Original BACE1 inhibitor and the planar analogue \" width=\"508\" height=\"493\" /\u003e\n\u003cp style=\"text-align: center;\"\u003e\u003cem\u003eFigure 5: Original BACE1 inhibitor (\u003cstrong\u003e19\u003c/strong\u003e) and the planar analogue (\u003cstrong\u003e20\u003c/strong\u003e) containing a replacement fragment suggested by CSD entry. Adapted from (J. Med. Chem. 2016, 59, 4087– 4102, DOI: 10.1021/acs.jmedchem.5b01875). Copyright 2016 American Chemical Society.\u003c/em\u003e\u003c/p\u003e\n\n\u003ch3\u003eConclusions\u003c/h3\u003e\nThis blog is a short walk through a few of the many examples showcasing successful uses of the CSD in several areas, including drug discovery and development. The chemical coverage of compounds in the CSD increases year-on-year as new classes of compounds are synthesized and crystallised. Consequently, the detailed insights from data have become discernible. We at the CCDC, together with the scientific community, are excited about the new challenges that may come, and look forward to the next million structures and the insights they will provide.\n\nImages source: Chemical Reviews, A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts\n\n[1] ) Böhm, H.-J. The Computer Program LUDI: A New Method for the de Novo Design of Enzyme Inhibitors. \u003cem\u003eJ. Comput.-Aided Mol. Des.\u003c/em\u003e 1992, 6, 61−78\n\n[2] Kuntz, I. D. Structure-Based Strategies for Drug Design and Discovery. \u003cem\u003eScience\u003c/em\u003e 1992, 257, 1078−1082.","post_title":"A Million Crystal Structures: the CSD Contribution in the Designing of Biologically-Active Molecules","post_excerpt":"\u003cp\u003eRecently our colleague Pete Wood, in collaboration with Robin Taylor, authored an exhaustive review on how the Cambridge Structural Database (CSD) has proved to be an invaluable resource for the design and development of new drugs, as well as for the design of commercially relevant materials such as dyes and energetic materials. You can read the full review \u0026lsquo;A Million Crystal Structures: The Whole is Greater than the Sum of Its Parts\u0026rsquo; \u003cstrong\u003e\u003ca href=\"https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.9b00155?rand=2ry4tt6l\"\u003ehere\u003c/a\u003e\u003c/strong\u003e.\u003c/p\u003e","post_status":"publish","comment_status":"closed","ping_status":"closed","post_password":"","post_name":"designing-of-biologically-active-molecules","to_ping":"","pinged":"","post_modified":"2023-03-29 16:56:31","post_modified_gmt":"2023-03-29 16:56:31","post_content_filtered":"","post_parent":0,"guid":"https://ccdc12prod.wpengine.com/blog/designing-of-biologically-active-molecules/","menu_order":0,"post_type":"Post","post_mime_type":"","comment_count":"0","filter":"raw","featured_image":[false,"Software"],"url":"/discover/blog/designing-of-biologically-active-molecules/"}],"module_padding":"keep","module_id":""},{"acf_fc_layout":"content_background_image","content_style":"without_tag","title_line_1":"","title_line_2":"","title":"Discover new molecules with the CSD-Discovery suite","add_cta":true,"cta_type":"external","internal_link":"https://ccdc12prod.wpengine.com/discover/blog/how-to-get-the-most-from-csd-discovery/","external_link":"https://www.ccdc.cam.ac.uk/solutions/by-use-case/discover-new-molecules/","email_address":"","anchor_link_id":"","cta_label":"View ALL CSD-Discovery Software","background_image":{"ID":6351,"id":6351,"title":"DrugDiscovery Background","filename":"DrugDiscovery-Background.jpg","filesize":185742,"url":"https://www.ccdc.cam.ac.uk/media/DrugDiscovery-Background.jpg","link":"https://ccdc12prod.wpengine.com/solutions/software/attachment/drugdiscovery-background/","alt":"Blue and white molecules in an abstract pattern.","author":"29","description":"Drug Discovery tools","caption":"Drug Discovery","name":"drugdiscovery-background","status":"inherit","uploaded_to":3223,"date":"2022-12-19 12:17:16","modified":"2024-04-02 15:37:04","menu_order":0,"mime_type":"image/jpeg","type":"image","subtype":"jpeg","icon":"https://ccdc12prod.wpengine.com/wp-includes/images/media/default.png","width":1920,"height":960,"sizes":{"thumbnail":"https://www.ccdc.cam.ac.uk/media/DrugDiscovery-Background-150x150.jpg","thumbnail-width":150,"thumbnail-height":150,"medium":"https://www.ccdc.cam.ac.uk/media/DrugDiscovery-Background-300x150.jpg","medium-width":300,"medium-height":150,"medium_large":"https://www.ccdc.cam.ac.uk/media/DrugDiscovery-Background-768x384.jpg","medium_large-width":768,"medium_large-height":384,"large":"https://www.ccdc.cam.ac.uk/media/DrugDiscovery-Background-1024x512.jpg","large-width":1024,"large-height":512,"1536x1536":"https://www.ccdc.cam.ac.uk/media/DrugDiscovery-Background-1536x768.jpg","1536x1536-width":1536,"1536x1536-height":768,"2048x2048":"https://www.ccdc.cam.ac.uk/media/DrugDiscovery-Background.jpg","2048x2048-width":1920,"2048x2048-height":960,"gform-image-choice-sm":"https://www.ccdc.cam.ac.uk/media/DrugDiscovery-Background.jpg","gform-image-choice-sm-width":300,"gform-image-choice-sm-height":150,"gform-image-choice-md":"https://www.ccdc.cam.ac.uk/media/DrugDiscovery-Background.jpg","gform-image-choice-md-width":400,"gform-image-choice-md-height":200,"gform-image-choice-lg":"https://www.ccdc.cam.ac.uk/media/DrugDiscovery-Background.jpg","gform-image-choice-lg-width":600,"gform-image-choice-lg-height":300}},"module_padding":"keep","module_id":""}],"site_info":{"menu":[{"id":50,"title":"Home","url":"/","parent":"0","description":"Custom 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