Small Molecule Compound Design

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Give yourself the best chance of success, using a range of methods to rigorously explore many ideas and optimisation strategies.</p> </div> </div> </div> </div> </div> <section class="flags wp-block has-even-items has-tags alignfull"> <div class="flags__outer"> <div class="flags__inner"> <div class="flags__items"> <div class="flags__item"> <div class="flags__item-inner nflm"> <h2 class="flags__item-heading is-style-typestyle-h3 has-tags"> <span>Dynamic</span> generative chemistry </h2> <div class="flags__item-content nflm"> <p>The best compound ideas can only be found using your expertise. But generative chemistry algorithms can explore many more ideas than any one person can conceive, by learning from the history of chemistry optimisation projects. With StarDrop’s Inspyra module, you can guide generative chemistry algorithms, noting chemistry that you like or dislike. This enables you to reach better compounds, faster.</p> <p>StarDrop’s Inspyra module automatically generates compound suggestions in the background while you work, guided by predictive models, and updating based on your feedback. At the click of a button, you can direct Inspyra to generate new compound ideas, or consider optimisation strategies around individual compounds.</p> <p><a class="g-button is-yellow" href="https://optibrium.com/products/stardrop/modules/inspyra/">Learn more about Inspyra</a></p> </div> <div class="flags__item-pills nflm"> <ul class="flags__item-pills-list"> <li> <a href="https://optibrium.com/products/stardrop/modules/inspyra/" class="g-button is-small">Inspyra</a> </li> </ul> </div> </div> <div class="flags__item-media"> <div class="flags__item-media-inner has-blue3-background-color "> <div class="img-fit"><img decoding="async" width="500" height="500" src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCA1MDAgNTAwIiB3aWR0aD0iNTAwIiBoZWlnaHQ9IjUwMCIgZGF0YS11PSJodHRwcyUzQSUyRiUyRm9wdGlicml1bS5jb20lMkZ3cC1jb250ZW50JTJGdXBsb2FkcyUyRjIwMjQlMkYwNSUyRkluc3B5cmEtc3FfdjIuanBnIiBkYXRhLXc9IjUwMCIgZGF0YS1oPSI1MDAiPjwvc3ZnPg==" data-spai="1" class="attachment-medium_large size-medium_large" alt="Inspyra allows you to feed back on compound suggestions at the click of a button. This image depicts two ways Inspyra allows the user to feedback, providing suggestions of functional group replacements or of new compounds. For both, options appear to allow the user to 'like', 'dislike', or 'add' the new stucture to the current dataset" /></div> </div> </div> </div> <div class="flags__item"> <div class="flags__item-inner nflm"> <h2 class="flags__item-heading is-style-typestyle-h3 has-tags"> Library enumeration <span>made simple</span> </h2> <div class="flags__item-content nflm"> <p>Design new virtual libraries in different ways, depending on your needs. You can scaffold hop, to find new libraries around a particular structure or substructure, or select from pre-defined reactions to see the new compounds which may form.</p> <p>Make synthesis easy, with linked reagent meta-data to facilitate purchasing, and plate assignment for automated synthesis.</p> <p><a class="g-button is-yellow" href="https://optibrium.com/resources/scaffold-hopping-with-library-enumeration/">Watch our tutorial on scaffold-based library enumeration</a></p> <p><a class="g-button is-yellow" href="https://optibrium.com/resources/reaction-based-library-enumeration/">Watch our tutorial on reaction-based library enumeration</a></p> <p> </p> </div> <div class="flags__item-pills nflm"> <ul class="flags__item-pills-list"> <li> <a href="https://optibrium.com/products/stardrop/modules/nova/" class="g-button is-small">Nova</a> </li> <li> </li> </ul> </div> </div> <div class="flags__item-media"> <div class="flags__item-media-inner has-orange-background-color "> <div class="img-fit"><img decoding="async" width="768" height="768" src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCAxMDAwIDEwMDAiIHdpZHRoPSIxMDAwIiBoZWlnaHQ9IjEwMDAiIGRhdGEtdT0iaHR0cHMlM0ElMkYlMkZvcHRpYnJpdW0uY29tJTJGd3AtY29udGVudCUyRnVwbG9hZHMlMkYyMDI0JTJGMDUlMkZSZWFjdGlvbi1iYXNlZC1saWJyYXJ5LWVudW1lcmF0aW9uLXNxX3YxLjEuanBnIiBkYXRhLXc9IjEwMDAiIGRhdGEtaD0iMTAwMCI+PC9zdmc+" data-spai="1" class="attachment-medium_large size-medium_large" alt="Reaction-based library enumeration in the StarDrop Nova module" srcset=" " sizes="(max-width: 768px) 100vw, 768px" /></div> </div> </div> </div> <div class="flags__item"> <div class="flags__item-inner nflm"> <h2 class="flags__item-heading is-style-typestyle-h3 has-tags"> <span>Millions</span> of possibilities </h2> <div class="flags__item-content nflm"> <p>Generate new compounds based on precedented transformations of a parent compound. With the BIOSTER module, your options are vast, with more than 29,000 transformations to choose from. These are taken from scientific literature to ensure that they’re chemically tractable.</p> <p><a class="g-button is-yellow" href="https://optibrium.com/products/stardrop/modules/bioster/">Meet BIOSTER</a></p> </div> <div class="flags__item-pills nflm"> <ul class="flags__item-pills-list"> <li> <a href="https://optibrium.com/products/stardrop/modules/bioster/" class="g-button is-small">BIOSTER</a> </li> </ul> </div> </div> <div class="flags__item-media"> <div class="flags__item-media-inner has-green-background-color "> <div class="img-fit"><img decoding="async" width="768" height="768" src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCAxMDAwIDEwMDAiIHdpZHRoPSIxMDAwIiBoZWlnaHQ9IjEwMDAiIGRhdGEtdT0iaHR0cHMlM0ElMkYlMkZvcHRpYnJpdW0uY29tJTJGd3AtY29udGVudCUyRnVwbG9hZHMlMkYyMDI0JTJGMDUlMkZCSU9TVEVSLXYyLmpwZyIgZGF0YS13PSIxMDAwIiBkYXRhLWg9IjEwMDAiPjwvc3ZnPg==" data-spai="1" class="attachment-medium_large size-medium_large" alt="BIOSTER contains multitudes of chemical transformations for more compound generation ideas" srcset=" " sizes="(max-width: 768px) 100vw, 768px" /></div> </div> </div> </div> <div class="flags__item"> <div class="flags__item-inner nflm"> <h2 class="flags__item-heading is-style-typestyle-h3 has-tags"> Extending ideas <span>through knowledge</span> </h2> <div class="flags__item-content nflm"> <p>Predict the chemical substitutions which will improve target activity for your projects. Use data from series of compounds, beyond simple matched molecular pair analyses, to get the most relevant suggestions for your series, backed by experimental results.</p> <p><a class="g-button is-yellow" href="https://optibrium.com/resources/matched-series-analysis/">Discover matched series analysis</a></p> </div> </div> <div class="flags__item-media"> <div class="flags__item-media-inner has-blue3-background-color "> <div class="img-fit"><img decoding="async" width="768" height="768" src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCAxMDAwIDEwMDAiIHdpZHRoPSIxMDAwIiBoZWlnaHQ9IjEwMDAiIGRhdGEtdT0iaHR0cHMlM0ElMkYlMkZvcHRpYnJpdW0uY29tJTJGd3AtY29udGVudCUyRnVwbG9hZHMlMkYyMDI0JTJGMDUlMkZub3ZhLXYxLjEuanBnIiBkYXRhLXc9IjEwMDAiIGRhdGEtaD0iMTAwMCI+PC9zdmc+" data-spai="1" class="attachment-medium_large size-medium_large" alt="Matched Series Analysis for compound generation within the Nova module" srcset=" " sizes="(max-width: 768px) 100vw, 768px" /></div> </div> </div> </div> </div> </div> </div> </section> <section class="cards wp-block alignfull"> <div class="cards__outer"> <div class="cards__inner"> <div class="cards__header"> <h2 aria-label="Case study: An unexpected anti-malarial" class="cards__heading is-style-typestyle-h1 has-tags">Case study: <span>An unexpected anti-malarial</span></h2> <div class="cards__subheading"> <p><span class="NormalTextRun SCXW38519447 BCX8">By using </span><span class="NormalTextRun SpellingErrorV2Themed SCXW38519447 BCX8">StarDrop’s</span><span class="NormalTextRun SCXW38519447 BCX8"> Nova module to generate new compound </span><span class="NormalTextRun ContextualSpellingAndGrammarErrorV2Themed SCXW38519447 BCX8">ideas, and</span> <span class="NormalTextRun SCXW38519447 BCX8">prioritise those</span><span class="NormalTextRun SCXW38519447 BCX8"> which were most likely to be active, we were able to pinpoint a new anti-malarial molecule which was the only compound to be experimentally</span> <span class="NormalTextRun SCXW38519447 BCX8">proven as active, in an </span><span class="NormalTextRun ContextualSpellingAndGrammarErrorV2Themed SCXW38519447 BCX8">Open Source</span><span class="NormalTextRun SCXW38519447 BCX8"> Malaria competition. </span><span class="NormalTextRun SCXW38519447 BCX8">None of the project chemists would have considered this compound – they thought it would be inactive, so this opened </span><span class="NormalTextRun SCXW38519447 BCX8">new avenues for </span><span class="NormalTextRun SCXW38519447 BCX8">optimisation in the chemical series</span><span class="NormalTextRun SCXW38519447 BCX8">.</span></p> </div> </div> <div class="cards__items"> <article class="g-card is-knowledge-base is-publication has-image has-link"> <div class="g-card__outer"> <div class="g-card__inner"> <h2 class="g-card__heading"><a href="https://optibrium.com/knowledge-base/experimental-validation-of-predictive-models-in-a-series-of-novel-antimalarials/">Experimental validation of predictive models in a series of novel antimalarials</a> </h2> <div class="g-card__content"> <p>In this study, we identified a new antimalarial with an unusual structure – the only compound in the competition to be proven active, opening up new chemistry for exploration.</p> </div> </div> <div class="g-card__footer"> <div class="g-card__labels"> <div class="g-card__labels__items"> <a href="https://optibrium.com/topic/ai-guided-discovery/" class="g-button is-small">AI-guided discovery</a> </div> </div> <div class="g-card__meta"> 8 November 2021 </div> </div> </div> <div class="g-card__media img-fit"> <img decoding="async" width="768" height="205" src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCAxNDU3IDM4OCIgd2lkdGg9IjE0NTciIGhlaWdodD0iMzg4IiBkYXRhLXU9Imh0dHBzJTNBJTJGJTJGb3B0aWJyaXVtLmNvbSUyRndwLWNvbnRlbnQlMkZ1cGxvYWRzJTJGMjAyNCUyRjA1JTJGT1NNX2NvbXBldGl0aW9uX2FydGljbGVfR0EuanBlZyIgZGF0YS13PSIxNDU3IiBkYXRhLWg9IjM4OCI+PC9zdmc+" data-spai="1" class="attachment-medium_large size-medium_large" alt="" id="1082" srcset=" " sizes="(max-width: 768px) 100vw, 768px" /> </div> </article> </div> </div> </div> </section> <section class="cards wp-block alignfull"> <div class="cards__outer"> <div class="cards__inner"> <div class="cards__header"> <h2 aria-label="Resources from across the site" class="cards__heading is-style-typestyle-h1 has-tags">Resources <span>from across the site</span></h2> </div> <div class="cards__items"> <article class="g-card is-knowledge-base is-drug-discovery-blog has-image has-link"> <div class="g-card__outer"> <div class="g-card__inner"> <h2 class="g-card__heading"><a href="https://optibrium.com/knowledge-base/blog-how-does-generative-chemistry-work-and-how-can-it-help-me/">How does generative chemistry work, and how can it help me?</a> </h2> <div class="g-card__content"> <p>The role of generative chemistry in drug discovery A key difficulty in finding new drugs is the sheer size of…</p> </div> </div> <div class="g-card__footer"> <div class="g-card__labels"> <div class="g-card__labels__items"> <a href="https://optibrium.com/topic/ai-guided-discovery/" class="g-button is-small">AI-guided discovery</a> </div> </div> <div class="g-card__meta"> 4 November 2024 </div> </div> </div> <div class="g-card__media img-fit"> <img decoding="async" width="768" height="479" src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCA5MDAgNTYxIiB3aWR0aD0iOTAwIiBoZWlnaHQ9IjU2MSIgZGF0YS11PSJodHRwcyUzQSUyRiUyRm9wdGlicml1bS5jb20lMkZ3cC1jb250ZW50JTJGdXBsb2FkcyUyRjIwMjQlMkYxMSUyRk1pY2hhZWxfZ2VuX2NoZW0ucG5nIiBkYXRhLXc9IjkwMCIgZGF0YS1oPSI1NjEiPjwvc3ZnPg==" data-spai="1" class="attachment-medium_large size-medium_large" alt="" id="6355" srcset=" " sizes="(max-width: 768px) 100vw, 768px" /> </div> </article> <article class="g-card is-resource has-image has-link"> <div class="g-card__outer"> <div class="g-card__inner"> <h2 class="g-card__heading"><a href="https://optibrium.com/resources/inspyra-matched-series-analysis/">Inspyra matched series analysis</a> </h2> <div class="g-card__content"> <p>Explore ways to use the Inspyra Panel, in combination with Matched Series Analysis (MSA).</p> </div> </div> <div class="g-card__footer"> <div class="g-card__labels"> <div class="g-card__labels__items"> <a href="https://optibrium.com/topic/exploring-structure-activity-relationships/" class="g-button is-small">Exploring structure-activity relationships</a> </div> </div> <div class="g-card__meta"> 9 June 2022 </div> </div> </div> <div class="g-card__media img-fit"> <img decoding="async" width="768" height="432" src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCAxMjgwIDcyMCIgd2lkdGg9IjEyODAiIGhlaWdodD0iNzIwIiBkYXRhLXU9Imh0dHBzJTNBJTJGJTJGb3B0aWJyaXVtLmNvbSUyRndwLWNvbnRlbnQlMkZ1cGxvYWRzJTJGMjAyNCUyRjA1JTJGSU5TMDEtVGh1bWJuYWlsLTEuanBnIiBkYXRhLXc9IjEyODAiIGRhdGEtaD0iNzIwIj48L3N2Zz4=" data-spai="1" class="attachment-medium_large size-medium_large" alt="" id="3003" srcset=" " sizes="(max-width: 768px) 100vw, 768px" /> </div> </article> <article class="g-card is-resource has-image has-link"> <div class="g-card__outer"> <div class="g-card__inner"> <h2 class="g-card__heading"><a href="https://optibrium.com/resources/automatic-generation-of-new-compound-ideas/">Automatic generation of new compound ideas</a> </h2> <div class="g-card__content"> <p>During this example we will consider three compounds from a lead series which we would like to try to evolve into a candidate. The compound has a good profile of ADME properties but insufficient inhibition of the target, the Serotonin transporter. In this example we will use StarDrop’s Nova module to generate new ideas for compounds to improve the potency while maintaining the balance of other properties.</p> </div> </div> <div class="g-card__footer"> <div class="g-card__labels"> <div class="g-card__labels__items"> <a href="https://optibrium.com/topic/predictive-modelling/" class="g-button is-small">Predictive modelling</a> </div> </div> <div class="g-card__meta"> 18 May 2022 </div> </div> </div> <div class="g-card__media img-fit"> <img decoding="async" width="768" height="432" src="data:image/svg+xml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIHZpZXdCb3g9IjAgMCAxMjgwIDcyMCIgd2lkdGg9IjEyODAiIGhlaWdodD0iNzIwIiBkYXRhLXU9Imh0dHBzJTNBJTJGJTJGb3B0aWJyaXVtLmNvbSUyRndwLWNvbnRlbnQlMkZ1cGxvYWRzJTJGMjAyNCUyRjA1JTJGTk9WMDEtVGh1bWJuYWlsLmpwZyIgZGF0YS13PSIxMjgwIiBkYXRhLWg9IjcyMCI+PC9zdmc+" data-spai="1" class="attachment-medium_large size-medium_large" alt="" id="2771" srcset=" " sizes="(max-width: 768px) 100vw, 768px" /> </div> </article> </div> </div> </div> </section> <section class="two-column-content wp-block alignwide"> <div class="two-column-content__outer"> <div class="two-column-content__column nflm is-first"> <h2 aria-label="Want to generate better ideas?" class="two-column-content__heading is-style-typestyle-h1 has-tags">Want to generate <span>better ideas?</span></h2> <div class="two-column-content__content nflm"> <p>Speak to our team about the right solution to support you. Simply complete the form and a member of the team will get in touch to discuss your needs.</p> <h3>Keen to find what factors will impact the cost of drug discovery software?</h3> <p>Our CCO, James Halle, talks about key considerations when budgeting for any drug discovery platform.</p> <p><a class="arrow-link g-button" href="https://optibrium.com/knowledge-base/blog-how-much-does-drug-discovery-software-cost/">Read the article</a></p> </div> </div> <div class="two-column-content__column is-second nflm"> <script charset="utf-8" type="text/javascript" src="//js-eu1.hsforms.net/forms/embed/v2.js"></script> <script> hbspt.forms.create({ region: "eu1", portalId: "26508147", formId: "2be3ad07-afc1-4c11-90b1-e5c5459f184e", sfdcCampaignId: "701Sl000007ywDEIAY" }); </script> </div> </div> </section> </div> </div> </main> <footer class="site-footer"> <div class="site-footer__inner alignwide"> <div class="site-footer__top"> <div class="site-footer__logo"> <a href="https://optibrium.com/"><img 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