New Feature Release: Reaction Enumeration in Design Hub

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class="full-screen-image-banner"> <picture class="full-screen-image-banner-item"> <source media="(max-width: 991px)" srcset=""> <source media="(min-width: 992px) " srcset=""> <img src=""> </picture> </div> </div> <main class="Blog BlogPost body-container-wrapper main-content"> <header class="BlogPost__header grid border"> <div class="grid-padding"> <div class="BlogPost__header--content"> <div class="TagRow"> <a class="Tag" href="https://chemaxon.com/blog/tag/design-hub">Design Hub</a> <a class="Tag" href="https://chemaxon.com/blog/tag/analysis-and-design">Analysis and Design</a> </div> <h1 class="Card--post__title"><span id="hs_cos_wrapper_name" class="hs_cos_wrapper hs_cos_wrapper_meta_field hs_cos_wrapper_type_text" style="" data-hs-cos-general-type="meta_field" data-hs-cos-type="text">New Feature Release: Reaction Enumeration in Design Hub</span></h1> <div class="Author"> Posted by <a class="Author__link" href="https://chemaxon.com/blog/author/jeremy-malerich"> <div class="Author__name">Jeremy Malerich</div> </a> <div class="BlogPost__date">on <span>2024-07-16</span></div> </div> <div id="hs_cos_wrapper_authors" class="hs_cos_wrapper hs_cos_wrapper_widget hs_cos_wrapper_type_module" style="" data-hs-cos-general-type="widget" data-hs-cos-type="module"></div> <style> .two-zero-two-four-only { display: none; } </style> </div> </div> </header> <style> img.BlogPost__featured-image { aspect-ratio: initial; } @media (min-width: 992px) { img.BlogPost__featured-image { aspect-ratio: initial; } } </style> <div class="BlogPost--grid grid"> <div class="BlogPost__sticky"> <div class="BlogPost__sidebar"> </div> </div> <article class="BlogPost__article"> <div class="two-zero-two-four-only"> <div class="TagRow"> <a class="Tag" href="https://chemaxon.com/blog/tag/design-hub">Design Hub</a> <a class="Tag" href="https://chemaxon.com/blog/tag/analysis-and-design">Analysis and Design</a> </div> <div id="hs_cos_wrapper_blog_2024_reading_time" class="hs_cos_wrapper hs_cos_wrapper_widget hs_cos_wrapper_type_module" style="" data-hs-cos-general-type="widget" data-hs-cos-type="module"></div> <h1 class="Card--post__title"><span id="hs_cos_wrapper_name" class="hs_cos_wrapper hs_cos_wrapper_meta_field hs_cos_wrapper_type_text" style="" data-hs-cos-general-type="meta_field" data-hs-cos-type="text">New Feature Release: Reaction Enumeration in Design Hub</span></h1> <div id="hs_cos_wrapper_blog_2024_authors" class="hs_cos_wrapper hs_cos_wrapper_widget hs_cos_wrapper_type_module" style="" data-hs-cos-general-type="widget" data-hs-cos-type="module"></div> </div> <span id="hs_cos_wrapper_post_body" class="hs_cos_wrapper hs_cos_wrapper_meta_field hs_cos_wrapper_type_rich_text" style="" data-hs-cos-general-type="meta_field" data-hs-cos-type="rich_text"><p><a href="https://chemaxon.com/design-hub">Design Hub</a> is Chemaxon’s collaborative cloud-based platform for managing DMTA workflows. We are happy to announce the integration of features from our Reactor tool, bringing further capabilities into your drug discovery workflow. </p>  <p>Users can now enumerate compounds by selecting reactions from our built-in library of transformations. Key library formation reactions such as C-C cross couplings, N-arylation, acylation, and sulfonylation, and azide cycloadditions are included, among many more. Each of these are annotated with reaction rules for selectivity, reactivity, and exclusivity to avoid compounds that are unlikely to be synthesizable by the defined transformation.</p> <p>This reaction based enumeration complements the existing Markush based enumeration, allowing users to quickly generate candidate compounds and then use Design Hub’s compound calculation and prediction tools to help guide decision making.</p> <p style="font-weight: bold;">Key features:</p> <ul> <li aria-level="1">Integrated reaction library: select from a variety of transformation reactions</li> <li aria-level="1">Annotation with reaction rules: ensure selectivity, reactivity, and exclusivity</li> <li aria-level="1">Enhanced enumeration: combines reaction-based and Markush enumeration</li> </ul> <p> </p> <p><img loading="lazy" src="https://lh7-us.googleusercontent.com/docsz/AD_4nXcZ5wdikeSq_NxbRsZxLTpB4mhuqcVQZj1q-REidf0jdGaUbwDamwpG6UYTs1lJORtHBNzPM8r3fZkiflqrg9yVhUzpYALE6MgDj7RhTCbMj2HEcKI4ROtbWNFnP8BLZEKV9sS3_09I4GbcDBUKGmZY-4E?key=RaTvsAO1vPWuHtAeTj7Ydw" width="500" height="494" style="width: 500px; height: auto; max-width: 100%;"></p> <p>Figure 1. List of reactions and reaction details within Design Hub’s Reaction Enumeration tool.</p> <p><img loading="lazy" src="https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=1920&height=1080&name=DH-RE-finding-RE-in-menu.gif" width="1920" height="1080" alt="DH-RE-finding-RE-in-menu" style="height: auto; max-width: 100%; width: 1920px;" srcset="https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=960&height=540&name=DH-RE-finding-RE-in-menu.gif 960w, https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=1920&height=1080&name=DH-RE-finding-RE-in-menu.gif 1920w, https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=2880&height=1620&name=DH-RE-finding-RE-in-menu.gif 2880w, https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=3840&height=2160&name=DH-RE-finding-RE-in-menu.gif 3840w, https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=4800&height=2700&name=DH-RE-finding-RE-in-menu.gif 4800w, https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=5760&height=3240&name=DH-RE-finding-RE-in-menu.gif 5760w" sizes="(max-width: 1920px) 100vw, 1920px"></p> <p>Current Design Hub users can access Reaction Enumeration through the “New” button in the toolbar.</p> <p style="font-weight: bold;">Walkthrough</p> <p>For a detailed walkthrough of Reaction Enumeration within Design Hub, watch our video below. You will learn to add compounds to Design Sets, and explore the new range of actions available in Design Hub. </p> <div class="hs-embed-wrapper" data-service="youtube" data-responsive="true" style="position: relative; overflow: hidden; width: 100%; height: auto; padding: 0px; max-width: 700px; min-width: 256px; display: block; margin: auto;"><div class="hs-embed-content-wrapper"><div style="position: relative; overflow: hidden; max-width: 100%; padding-bottom: 56.25%; margin: 0px;" data-mce-style="position: relative; overflow: hidden; max-width: 100%; padding-bottom: 56.25%; margin: 0px;"><iframe style="position: absolute; top: 0px; left: 0px; width: 100%; height: 100%; border: none;" title="New Feature Release: Reaction Enumeration in Design Hub" allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture; web-share" xml="lang" src="https://www.youtube.com/embed/KdhdxplG4SQ?feature=oembed" width="256" height="144.64" frameborder="0" allowfullscreen data-mce-src="https://www.youtube.com/embed/KdhdxplG4SQ?feature=oembed" data-mce-style="position: absolute; top: 0px; left: 0px; width: 100%; height: 100%; border: none;" data-dashlane-frameid="3474"></iframe></div></div></div> <p>Learn more about Design Hub features and explore how it can extend the capabilities of your drug discovery workflow, visit our comprehensive resources page here:</p> <div id="hs_cos_wrapper_widget_3b93232c-3e3f-4541-a5db-b3aceac6eb2c" class="hs_cos_wrapper hs_cos_wrapper_widget hs_cos_wrapper_type_module" style="" data-hs-cos-general-type="widget" data-hs-cos-type="module"> <div class="ButtonRow" style="width: 100%; display: grid; justify-content: left; padding: initial;"> <div class="Button Button--black Button--icon Button--outlined "> <a href="https://chemaxon.com/design-hub-resources"> Go to resources </a> </div> </div></div> <p> </p></span> <div class="BlogPost__share"> <div id="hs_cos_wrapper_social_share" class="hs_cos_wrapper hs_cos_wrapper_widget hs_cos_wrapper_type_module" style="" data-hs-cos-general-type="widget" data-hs-cos-type="module"> <div class="SocialShare"> <div class="SocialShare__title">Share</div> <div class="SocialShare--row"> <a class="SocialShare__link" href="http://www.facebook.com/share.php?u=https://chemaxon.com/blog/reaction-enumeration-design-hub&utm_medium=social&utm_source=Facebook" target="_blank" rel="noopener"> Facebook </a> <a class="SocialShare__link" href="https://twitter.com/intent/tweet?original_referer=https://chemaxon.com/blog/reaction-enumeration-design-hub&utm_medium=social&utm_source=Twitter&url=https://chemaxon.com/blog/reaction-enumeration-design-hub&utm_medium=social&utm_source=Twitter&source=tweetbutton&text=New%20Feature%20Release:%20Reaction%20Enumeration%20in%20Design%20Hub" target="_blank" rel="noopener"> Twitter </a> <a class="SocialShare__link" href="http://www.linkedin.com/shareArticle?mini=true&url=https://chemaxon.com/blog/reaction-enumeration-design-hub&utm_medium=social&utm_source=LinkedIn" target="_blank" rel="noopener"> LinkedIn </a> <div class="SocialShare__link SocialShare__copy"> <span>Copy to clipboard</span> Copy link</div> </div> </div></div> </div> <div class="two-zero-two-four-only"> <div class="back-to-top" title="Back to top">   </div> </div> </article> </div> <div class="BlogPost--modules border"> <div class="BlogPost--embed"> </div> </div> <span id="hs_cos_wrapper_post_body" class="sidebar-wrapper hs_cos_wrapper hs_cos_wrapper_meta_field hs_cos_wrapper_type_rich_text" style="" data-hs-cos-general-type="meta_field" data-hs-cos-type="rich_text"><p><a href="https://chemaxon.com/design-hub">Design Hub</a> is Chemaxon’s collaborative cloud-based platform for managing DMTA workflows. We are happy to announce the integration of features from our Reactor tool, bringing further capabilities into your drug discovery workflow. </p>  <p>Users can now enumerate compounds by selecting reactions from our built-in library of transformations. Key library formation reactions such as C-C cross couplings, N-arylation, acylation, and sulfonylation, and azide cycloadditions are included, among many more. Each of these are annotated with reaction rules for selectivity, reactivity, and exclusivity to avoid compounds that are unlikely to be synthesizable by the defined transformation.</p> <p>This reaction based enumeration complements the existing Markush based enumeration, allowing users to quickly generate candidate compounds and then use Design Hub’s compound calculation and prediction tools to help guide decision making.</p> <p style="font-weight: bold;">Key features:</p> <ul> <li aria-level="1">Integrated reaction library: select from a variety of transformation reactions</li> <li aria-level="1">Annotation with reaction rules: ensure selectivity, reactivity, and exclusivity</li> <li aria-level="1">Enhanced enumeration: combines reaction-based and Markush enumeration</li> </ul> <p> </p> <p><img src="https://lh7-us.googleusercontent.com/docsz/AD_4nXcZ5wdikeSq_NxbRsZxLTpB4mhuqcVQZj1q-REidf0jdGaUbwDamwpG6UYTs1lJORtHBNzPM8r3fZkiflqrg9yVhUzpYALE6MgDj7RhTCbMj2HEcKI4ROtbWNFnP8BLZEKV9sS3_09I4GbcDBUKGmZY-4E?key=RaTvsAO1vPWuHtAeTj7Ydw" width="500" height="494" loading="lazy" style="width: 500px; height: auto; max-width: 100%;"></p> <p>Figure 1. List of reactions and reaction details within Design Hub’s Reaction Enumeration tool.</p> <p><img src="https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=1920&height=1080&name=DH-RE-finding-RE-in-menu.gif" width="1920" height="1080" loading="lazy" alt="DH-RE-finding-RE-in-menu" style="height: auto; max-width: 100%; width: 1920px;" srcset="https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=960&height=540&name=DH-RE-finding-RE-in-menu.gif 960w, https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=1920&height=1080&name=DH-RE-finding-RE-in-menu.gif 1920w, https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=2880&height=1620&name=DH-RE-finding-RE-in-menu.gif 2880w, https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=3840&height=2160&name=DH-RE-finding-RE-in-menu.gif 3840w, https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=4800&height=2700&name=DH-RE-finding-RE-in-menu.gif 4800w, https://chemaxon.com/hs-fs/hubfs/DH-RE-finding-RE-in-menu.gif?width=5760&height=3240&name=DH-RE-finding-RE-in-menu.gif 5760w" sizes="(max-width: 1920px) 100vw, 1920px"></p> <p>Current Design Hub users can access Reaction Enumeration through the “New” button in the toolbar.</p> <p style="font-weight: bold;">Walkthrough</p> <p>For a detailed walkthrough of Reaction Enumeration within Design Hub, watch our video below. You will learn to add compounds to Design Sets, and explore the new range of actions available in Design Hub. </p> <div class="hs-embed-wrapper" data-service="youtube" data-responsive="true" style="position: relative; overflow: hidden; width: 100%; height: auto; padding: 0px; max-width: 700px; min-width: 256px; display: block; margin: auto;"><div class="hs-embed-content-wrapper"><div style="position: relative; overflow: hidden; max-width: 100%; padding-bottom: 56.25%; margin: 0px;" data-mce-style="position: relative; overflow: hidden; max-width: 100%; padding-bottom: 56.25%; margin: 0px;"><iframe style="position: absolute; top: 0px; left: 0px; width: 100%; height: 100%; border: none;" title="New Feature Release: Reaction Enumeration in Design Hub" allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture; web-share" xml="lang" src="https://www.youtube.com/embed/KdhdxplG4SQ?feature=oembed" width="256" height="144.64" frameborder="0" allowfullscreen data-mce-src="https://www.youtube.com/embed/KdhdxplG4SQ?feature=oembed" data-mce-style="position: absolute; top: 0px; left: 0px; width: 100%; height: 100%; border: none;" data-dashlane-frameid="3474"></iframe></div></div></div> <p>Learn more about Design Hub features and explore how it can extend the capabilities of your drug discovery workflow, visit our comprehensive resources page here:</p> <div id="hs_cos_wrapper_widget_3b93232c-3e3f-4541-a5db-b3aceac6eb2c" class="hs_cos_wrapper hs_cos_wrapper_widget hs_cos_wrapper_type_module" style="" data-hs-cos-general-type="widget" data-hs-cos-type="module"> <div class="ButtonRow" style="width: 100%; display: grid; justify-content: left; padding: initial;"> <div class="Button Button--black Button--icon Button--outlined "> <a href="https://chemaxon.com/design-hub-resources"> Go to resources </a> </div> </div></div> <p> </p></span> <style> .sidebar-wrapper { display: none; } </style> <div class="RelatedPosts CardRow CardRow--posts"> <div class="grid grid-padding border"> <h2 class="RelatedPosts__title">Related content</h2> </div> <div class="grid grid--cols-4"> <div class="Card Card--post Card--has-button"> <div class="Card--top"> <div class="Card__text"> <div class="flow"> <div class="TagRow"> <a class="Tag" href="https://chemaxon.com/blog/tag/design-hub">Design Hub</a> <a class="Tag" href="https://chemaxon.com/blog/tag/analysis-and-design">Analysis and Design</a> </div> <div class="CardMeta"> <div class="CardMeta__date">25 04 2024</div> <div class="CardMeta__reading">< 1 minute</div> </div> <h3 class="Card--post__title">Pharma use case with Design Hub: Digital workflow support for compound design</h3> <p class="Card--post__summary"> Design Hub case study - use case with a renowned German pharmaceutical company. </p> </div> </div> </div> <div class="Card__button"> <a href="https://chemaxon.com/blog/design-hub-pharmaceutical-use-case">Continue reading</a> </div> </div> <div class="Card Card--post Card--has-button"> <div class="Card--top"> <div class="Card__text"> <div class="flow"> <div class="TagRow"> <a class="Tag" href="https://chemaxon.com/blog/tag/design-hub">Design Hub</a> <a class="Tag" href="https://chemaxon.com/blog/tag/analysis-and-design">Analysis and Design</a> </div> <div class="CardMeta"> <div class="CardMeta__date">05 07 2023</div> <div class="CardMeta__reading">< 1 minute</div> </div> <h3 class="Card--post__title">Overcome challenges in collaborating with CROs - Documentation</h3> <p class="Card--post__summary"> Optimize CRO collaboration and documentation challenges with Design Hub's streamlined solutions for... </p> </div> </div> </div> <div class="Card__button"> <a href="https://chemaxon.com/blog/presentation/smooth-administration-when-collaborating-with-cros-documentation">Continue reading</a> </div> </div> <div class="Card Card--post Card--has-button"> <div class="Card--top"> <div class="Card__text"> <div class="flow"> <div class="TagRow"> <a class="Tag" href="https://chemaxon.com/blog/tag/design-molecules">Design Molecules</a> <a class="Tag" href="https://chemaxon.com/blog/tag/analysis-and-design">Analysis and Design</a> </div> <div class="CardMeta"> <div class="CardMeta__date">28 06 2023</div> <div class="CardMeta__reading">< 1 minute</div> </div> <h3 class="Card--post__title">Overcome challenges in collaborating with CROs - Aspects of collaboration</h3> <p class="Card--post__summary"> Compound prioritization collaboration in the pharmaceutical industry with Chemaxon's Design Hub - a... </p> </div> </div> </div> <div class="Card__button"> <a href="https://chemaxon.com/blog/presentation/smooth-administration-when-collaborating-with-cros-aspects-of-collaboration">Continue reading</a> </div> </div> <div class="Card Card--post Card--has-button"> <div class="Card--top"> <div class="Card__text"> <div class="flow"> <div class="TagRow"> <a class="Tag" href="https://chemaxon.com/blog/tag/design-hub">Design Hub</a> <a class="Tag" href="https://chemaxon.com/blog/tag/analysis-and-design">Analysis and Design</a> </div> <div class="CardMeta"> <div class="CardMeta__date">21 06 2023</div> <div class="CardMeta__reading">< 1 minute</div> </div> <h3 class="Card--post__title">Overcome challenges in collaborating with CROs - Communication</h3> <p class="Card--post__summary"> Streamline communication and accelerate collaboration with CROs using Chemaxon's Design Hub. 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New Feature Release: Reaction Enumeration in Design Hub