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Chemical Computing Group (CCG) | Events
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Upcoming events: UGMs, workshops, webinars and conferences."> <meta name="keywords" content="MOE CCG Drug Discovery Software Protein Modeling Bioinformatics Cheminformatics QSAR Molecular Modeling Ligand Receptor Docking Protein Analysis Protonate States pharmacophore Discovery Scaffold Replacement Medicinal Chemistry"> <!-- Mobile Meta --> <meta name="viewport" content="width=device-width, initial-scale=1, shrink-to-fit=no"> <!-- Favicon --> <link rel="shortcut icon" href="https://www.chemcomp.com/img/favicon.png"> <!-- Web Fonts --> <link href="https://www.chemcomp.com/fonts/roboto/css/roboto.css" rel="stylesheet"> <link href="https://www.chemcomp.com/fonts/pt-serif/css/pt-serif.css" rel="stylesheet"> <!-- rawline font for fixing raleway font's number alignment problem --> <link href="https://www.chemcomp.com/fonts/rawline/css/rawline.css" rel="stylesheet"> <!-- <link href="https://fonts.googleapis.com/css?family=raleway:300,400,700" rel="stylesheet"> --> <!-- <link 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header-second end --> </div> </div> </div> </header> <!-- header end --> </div> <!-- header-container end --> <section class="light-gray-bg pv-10 clearfix"> <!-- banner start --> <!-- ================ dark-translucent-bg --> <div class="banner" style="background-image:url('../img/bannerbg.png'); background-position: 50% 50%;"> <div class="container"> <div class="row justify-content-lg-center"> <div class="col-lg-8 text-center"> <h2 class="mt-20 mb-0"> <strong>EVENTS</strong></h2> <h4 class="text-center mt-0 mb-0">Meet Us</h4> <h4 class="text-center mt-0 mb-20"><strong>UGMs - Workshops - Webinars - Conferences</strong></h4> </div> </div> </div> </div> <!-- banner end --> </section> <!-- main-container start --> <!-- ================ --> <!-- section start --> <!-- ================ --> <section class="section clearfix"> <div class="container"> <div class="row"> <div class="main col-lg-9 order-lg-2"> <div class="row ml-0 mr-0 ph-30"> <div class="col-lg-12 d-lg-none"> <h3 class="">UGM & Conferences</h3> <div class="separator-2"></div> <p>The UGM & Conference is a 4-day event focusing on applications of computational chemistry, drug design and discovery in both the biologicals and small molecule fields, consisting of workshops, scientific presentations, posters, as well as opportunities to socialize during receptions and conference dinner. Anyone interested is welcome to attend. Space is limited so early registration is recommended.</p> </div> <div class="col-lg-6"> <div class="image-box text-left"> <div class="overlay-container ccg_overlay-visible"> <img src="../img/events/meetings/UGM_2025_Europe.png" title="UGM & Conference 2025, Europe" style="object-fit: cover; width: 500px; height: 300px; "> <a href="UGM-2025-Europe.htm" class="overlay-link small"><i class="fa-solid fa-link"></i></a> </div> <div class="body text-right p-1 mt-0"> <h4 class="title mb-0"><nobr>UGM & Conference 2025</nobr><br /> <strong>Europe</strong></h4> Talks | Posters | Workshops<br /><i class="fa-solid fa-location-dot pl-10 pr-1"></i>Oxford, United Kingdom<br /> <span class="small"><i class="fa-regular fa-calendar fa-fw pr-1"></i>May 20-21, 2025: Hands-on Workshops<br /><i class="fa-regular fa-calendar fa-fw pr-1"></i>May 22-23, 2025: Scientific Presentations<br /> </span> <div class="py-3"> <a href="UGM-2025-Europe-Register.htm" class="btn btn-default-transparent btn-animated">Register<i class="fa-regular fa-pen-to-square pl-10"></i></a> <a href="UGM-2025-Europe.htm" class="btn btn-default-transparent btn-animated">Read More<i class="fa-solid fa-arrow-right pl-10"></i></a> <div class="text-right small"> <span style="color:#c00000;"> * Registration closes on Monday, May 12, 2025</span> </div> </div> </div> </div> </div> <div class="col-lg-6"> <div class="image-box text-left"> <div class="overlay-container ccg_overlay-visible"> <img src="../img/events/meetings/UGM_2025_North_America.png" title="UGM & Conference 2025, North America" style="object-fit: cover; width: 500px; height: 300px; "> <a href="UGM-2025-North_America.htm" class="overlay-link small"><i class="fa-solid fa-link"></i></a> </div> <div class="body text-right p-1 mt-0"> <h4 class="title mb-0"><nobr>UGM & Conference 2025</nobr><br /> <strong>North America</strong></h4> Talks | Posters | Workshops<br /><i class="fa-solid fa-location-dot pl-10 pr-1"></i>Montreal, Canada<br /> <span class="small"><i class="fa-regular fa-calendar fa-fw pr-1"></i>June 24-25, 2025: Hands-on Workshops<br /><i class="fa-regular fa-calendar fa-fw pr-1"></i>June 26-27, 2025: Scientific Presentations<br /> </span> <div class="py-3"> <a href="UGM-2025-North_America-Register.htm" class="btn btn-default-transparent btn-animated">Register<i class="fa-regular fa-pen-to-square pl-10"></i></a> <a href="UGM-2025-North_America.htm" class="btn btn-default-transparent btn-animated">Read More<i class="fa-solid fa-arrow-right pl-10"></i></a> <div class="text-right small"> <span style="color:#c00000;"> * Registration closes on Wednesday, June 11, 2025</span> </div> </div> </div> </div> </div> </div> </div> <!-- left sidebar --> <!-- ================ --> <aside class="col-lg-3 col-xl-3 order-lg-1 mb-3"> <div class="sidebar text-justify-off text-left d-none d-lg-block"> <h3 class=""><nobr>UGM & Conferences</nobr></h3> <div class="separator-2"></div> <p>The UGM & Conference is a 4-day event focusing on applications of computational chemistry, drug design and discovery in both the biologicals and small molecule fields, consisting of workshops, scientific presentations, posters, as well as opportunities to socialize during receptions and conference dinner. Anyone interested is welcome to attend. Space is limited so early registration is recommended.</p> </div> <div class="clearfix text-justify-off text-left"> <h3 class="mt-4"><nobr><nobr>Past UGM & Conferences</nobr></nobr></h3> <div class="separator-2"></div> <ul class="list-icons midsmall list-p1 list-py4 mb-0"> <li class="pt-1 pb-0"> <nobr>June 2024 | <a href="UGM-2024-North_America-Agenda.htm" class="margin-clear">Montreal, Canada</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>May 2024 | <a href="UGM-2024-Europe-Agenda.htm" class="margin-clear">Lyon, France</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>June 2023 | <a href="UGM-2023-North_America-Agenda.htm" class="margin-clear">Montreal, Canada</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>May 2023 | <a href="UGM-2023-Europe-Agenda.htm" class="margin-clear">München/Munich, Germany</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>June 2022 | <a href="UGM-2022-North_America-Agenda.htm" class="margin-clear">Montreal, Canada</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>May 2022 | <a href="UGM-2022-Europe-Agenda.htm" class="margin-clear">Amsterdam, Netherlands</a></nobr> </li><div id="divMoreAgenda_ugm2025-na_ugm2025-eu" class="collapse"> <li class="pt-1 pb-0"> <nobr>Sep 2021 | <a href="UGM-2021-North_America-Agenda.htm" class="margin-clear">North America - Online</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>May 2021 | <a href="UGM-2021-Europe-Agenda.htm" class="margin-clear">Europe - Online</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>June 2019 | <a href="UGM-2019-North_America-Agenda.htm" class="margin-clear">Montreal, Canada</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>May 2019 | <a href="UGM-2019-Europe-Agenda.htm" class="margin-clear">Oxford, UK</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>June 2018 | <a href="UGM-2018-North_America-Agenda.htm" class="margin-clear">Montreal, Canada</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>May 2018 | <a href="UGM-2018-Europe-Agenda.htm" class="margin-clear">Basel, Switzerland</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>June 2017 | <a href="UGM-2017-North_America-Agenda.htm" class="margin-clear">Montreal, Canada</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>May 2017 | <a href="UGM-2017-Europe-Agenda.htm" class="margin-clear">Copenhagen, Denmark</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>June 2016 | <a href="UGM-2016-North_America-Agenda.htm" class="margin-clear">Montreal, Canada</a></nobr> </li> <li class="pt-1 pb-0"> <nobr>May 2016 | <a href="UGM-2016-Europe-Agenda.htm" class="margin-clear">Vienna, Austria</a></nobr> </li></div><div class="separator-2 mt-2"></div><a href="#" id="btnMoreAgenda_ugm2025-na_ugm2025-euShow" class="link-dark float-right collapsed" data-toggle="collapse" data-target="#divMoreAgenda_ugm2025-na_ugm2025-eu" onclick="ShowHideButton('btnMoreAgenda_ugm2025-na_ugm2025-eu', 'show');"><i class="fa-solid fa-circle-plus pl-1 pr-1"></i>More</a> <a href="#" id="btnMoreAgenda_ugm2025-na_ugm2025-euHide" class="link-dark float-right collapsed" data-toggle="collapse" data-target="#divMoreAgenda_ugm2025-na_ugm2025-eu" style="display:none;" onclick="ShowHideButton('btnMoreAgenda_ugm2025-na_ugm2025-eu', 'hide');"><i class="fa-solid fa-circle-minus pl-1 pr-1"></i>Less</a> </ul> </div> </aside> <!-- left sidebar end --> <!-- ================ --> </div> </div> </section> <!-- section start --> <!-- ================ --> <section class="section image-bg clearfix"> <div class="container"> <div class="row"> <div class="col-12"> <div class="call-to-action text-center"> <div class="row"> <div class="col-lg-12"> <a name="bydesignmeetings" class="anchor"></a> <a name="Bydesignmeetings" class="anchor"></a> <h1 class="title text-white">BY DESIGN MEETINGS</h1> </div> </div> </div> </div> </div> </div> </section> <!-- section end --> <section class="section clearfix"> <div class="container"> <div class="row"> <div class="main col-lg-9 order-lg-2 ml-xl-auto"> <div class="row ml-0 mr-0 ph-30"> <div class="col-lg-6"> <div class="image-box text-left"> <div class="overlay-container ccg_overlay-visible"> <img src="../img/events/meetings/MedChem-2025-North_America.png" title="MedChem by Design 2025, North America" style="object-fit: cover; width: 500px; height: 300px; "> <a href="MedChem-2025-North_America.htm" class="overlay-link small"><i class="fa-solid fa-link"></i></a> </div> <div class="body text-right p-1 mt-0"> <h4 class="title mb-0"><nobr>MedChem by Design 2025</nobr><br /> <strong>North America</strong></h4> Talks | Workshops<br /><i class="fa-solid fa-location-dot pl-10 pr-1"></i>South San Francisco, CA<br /> <span class="small"><i class="fa-regular fa-calendar fa-fw pr-1"></i>May 08, 2025: Hands-on Workshops<br /><i class="fa-regular fa-calendar fa-fw pr-1"></i>May 08, 2025: Scientific Presentations<br /> </span> <div class="py-3"> <a href="MedChem-2025-North_America-Register.htm" class="btn btn-default-transparent btn-animated">Register<i class="fa-regular fa-pen-to-square pl-10"></i></a> <a href="MedChem-2025-North_America.htm" class="btn btn-default-transparent btn-animated">Read More<i class="fa-solid fa-arrow-right pl-10"></i></a> <div class="text-right small"> <span style="color:#c00000;"> * Registration closes on Thursday, May 01, 2025</span> </div> </div> </div> </div> </div> <div class="col-lg-6"> <div class="image-box text-left"> <div class="overlay-container ccg_overlay-visible"> <img src="../img/events/meetings/Biologics-2025-Europe.png" title="Biologics by Design 2025, Online (CET)" style="object-fit: cover; width: 500px; height: 300px; "> <div class=""><div class="ccg_overlay-middle"> <p class="lead margin-clear text-center"><a href="Biologics-2025-Europe.htm" class="midsmall"><nobr>This event has passed</nobr></a></p> </div></div> </div> <div class="body text-right p-1 mt-0"> <h4 class="title mb-0"><nobr>Biologics by Design Europe 2025</nobr><br /> <strong>Online</strong></h4> Talks | Workshops<br /><i class="fa-solid fa-location-dot pl-10 pr-1"></i>Online<br /> <span class="small"><i class="fa-regular fa-calendar fa-fw pr-1"></i>January 29, 2025: Hands-on Workshops<br /><i class="fa-regular fa-calendar fa-fw pr-1"></i>January 29, 2025: Scientific Presentations<br /> </span> <div class="py-3"> <a href="Biologics-2025-Europe.htm" class="btn btn-default-transparent btn-animated">Read More<i class="fa-solid fa-arrow-right pl-10"></i></a> </div> </div> </div> </div> </div> </div> <aside class="col-lg-3 col-xl-3 order-lg-1"> <div class="sidebar text-justify-off text-left d-none d-lg-block"> <h3 class="mt-2"><nobr>By Design Meetings</nobr></h3> <div class="separator-2"></div> <p>By Design meetings are 1-day symposium focusing on benefits of computer-aided ligand and structure-based drug design techniques for medicinal chemists, or methods in early stage biologics design.</p> </div> <div class="clearfix text-justify-off text-left"> <h3 class="mt-2"><nobr>Past By Design Meetings</nobr></h3> <div class="separator-2"></div> <ul class="list-icons midsmall list-p1 list-py4 mb-0"> <li class="pt-1 pb-0"> <nobr>Jan 2025 | Online</nobr><br /><a href="Biologics-2025-Europe.htm" class="margin-clear"><span class="midsmall" style="font-weight:400;">Biologics by Design 2025, Online (CET)</span></a><div class="separator-2 mt-2"></div> </li> <li class="pt-1 pb-0"> <nobr>Oct 2024 | Basel, Switzerland</nobr><br /><a href="MedChem-2024-Europe.htm" class="margin-clear"><span class="midsmall" style="font-weight:400;">MedChem by Design 2024, Europe</span></a><div class="separator-2 mt-2"></div> </li> <li class="pt-1 pb-0"> <nobr>Apr 2024 | Cambridge, MA</nobr><br /><a href="MedChem-2024-North_America.htm" class="margin-clear"><span class="midsmall" style="font-weight:400;">MedChem by Design 2024, North America</span></a><div class="separator-2 mt-2"></div> </li> <li class="pt-1 pb-0"> <nobr>Jan 2024 | Online</nobr><br /><a href="Biologics-2024-Europe-Agenda.htm" class="margin-clear"><span class="midsmall" style="font-weight:400;">Biologics by Design 2024, Online (CET)</span></a><div class="separator-2 mt-2"></div> </li><div id="divMoreAgenda_medchem2024-eu_biologics2025-eu" class="collapse"> <li class="pt-1 pb-0"> <nobr>Sep 2023 | South San Francisco, CA</nobr><br /><a href="Biologics-2023-North_America-Agenda.htm" class="margin-clear"><span class="midsmall" style="font-weight:400;">Biologics by Design 2023, North America</span></a><div class="separator-2 mt-2"></div> </li> <li class="pt-1 pb-0"> <nobr>Feb 2023 | Online</nobr><br /><a href="Biologics-2023-Europe-Agenda.htm" class="margin-clear"><span class="midsmall" style="font-weight:400;">Biologics by Design 2023, Online (CET)</span></a><div class="separator-2 mt-2"></div> </li> <li class="pt-1 pb-0"> <nobr>Feb 2022 | Online</nobr><br /><a href="Biologics-2022-Europe-Agenda.htm" class="margin-clear"><span class="midsmall" style="font-weight:400;">Biologics by Design 2022, Online (CET)</span></a><div class="separator-2 mt-2"></div> </li> <li class="pt-1 pb-0"> <nobr>Jul 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Workshops</h3> <div class="separator-2"></div> <p>Chemical Computing Group is hosting the following hands-on Computer-Aided Drug Design workshops. The workshops are free to attend but pre-registration is required. Early registration is recommended as space is limited. Computers will be provided. 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<p>Chemical Computing Group is hosting the following hands-on Computer-Aided Drug Design workshops. The workshops are free to attend but pre-registration is required. Early registration is recommended as space is limited. Computers will be provided. No previous MOE software experience required.</p> </div> <div class="sidebar text-justify-off text-left"> <h3 class="mt-4"><nobr><nobr>Past Workshops</nobr></nobr></h3> <div class="separator-2"></div><div class="mt-2"></div> <div class="small"> <div class="row mt-1"><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_V24" title="Small Molecule Virtual Screening"><span style="font-weight: 400;color:#004C7E">Small Molecule Virtual Screening</span></a></div><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_B24" title="Antibody Modeling and Protein Engineering"><span style="font-weight: 400;color:#004C7E">Antibody Modeling and Protein Engineering</span></a></div></div> Mar 06, 2025 | <a href="Workshops-North_America.htm#701OO00000IDDLJYA5"><i class="fa-solid fa-building-columns color-biologics" aria-hidden="true"></i> Workshop | PHILADELPHIA Area </a> </div><div class="separator-2 mt-2"></div> <div class="small"> <div class="row mt-1"><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_E24" title="Structure-Based Drug Design and Ligand Modification"><span style="font-weight: 400;color:#004C7E">Structure-Based Drug Design and Ligand Modification</span></a></div><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_B24" title="Antibody Modeling and Protein Engineering"><span style="font-weight: 400;color:#004C7E">Antibody Modeling and Protein Engineering</span></a></div></div> Feb 26, 2025 | <a href="Workshops-Europe.htm#701OO00000K9zbvYAB"><i class="fa-solid fa-building-columns text-primary" aria-hidden="true"></i> Workshop | CAMBRIDGE </a> </div><div class="separator-2 mt-2"></div> <div class="small"> <div class="row mt-1"><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_B24" title="Antibody Modeling and Protein Engineering"><span style="font-weight: 400;color:#004C7E">Antibody Modeling and Protein Engineering</span></a></div><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_C24" title="Biologics: Protein Alignments, Modeling and Docking"><span style="font-weight: 400;color:#004C7E">Biologics: Protein Alignments, Modeling and Docking</span></a></div></div> Jan 23, 2025 | <a href="Workshops-North_America.htm#701OO000006FA3dYAG"><i class="fa-solid fa-building-columns color-biologics" aria-hidden="true"></i> Workshop | SAN DIEGO Area </a> </div><div class="separator-2 mt-2"></div> <div class="small"> <div class="row mt-1"><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_V24" title="Small Molecule Virtual Screening"><span style="font-weight: 400;color:#004C7E">Small Molecule Virtual Screening</span></a></div><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_G24" title="Fragment-Based Drug Design: Scaffold Replacement, Fragment Linking, R-Group Exploration and Bioisosteric Replacements"><span style="font-weight: 400;color:#004C7E">Fragment-Based Drug Design: Scaffold Replacement, Fragment Linking, R-Group Exploration and Bioisosteric Replacements</span></a></div></div> Jan 22, 2025 | <a href="Workshops-North_America.htm#701OO000006F0QtYAK"><i class="fa-solid fa-building-columns color-smallmolecules" aria-hidden="true"></i> Workshop | SAN DIEGO Area </a> </div><div class="separator-2 mt-2"></div> <div class="small"> <div class="row mt-1"><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_C24" title="Biologics: Protein Alignments, Modeling and Docking"><span style="font-weight: 400;color:#004C7E">Biologics: Protein Alignments, Modeling and Docking</span></a></div><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_J24_2" title="Small Molecule Docking"><span style="font-weight: 400;color:#004C7E">Small Molecule Docking</span></a></div><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_WS_G24_2" title="Fragment-Based Design: Scaffold Hopping, Fragment Growing and Bioisosteric Replacements"><span style="font-weight: 400;color:#004C7E">Fragment-Based Design: Scaffold Hopping, Fragment Growing and Bioisosteric Replacements</span></a></div></div> Dec 04, 2024 | <a href="Workshops-Europe.htm#701OO00000BabPKYAZ"><i class="fa-solid fa-building-columns text-primary" aria-hidden="true"></i> Workshop | MAINZ </a> </div> </div> </aside> </div> </div> </section> <!-- section end --> <!-- section start --> <!-- ================ --> <section class="section image-bg clearfix"> <div class="container"> <div class="row"> <div class="col-12"> <div class="call-to-action text-center"> <div class="row"> <div class="col-lg-12"> <a name="podcasts" class="anchor"></a> <a name="Podcasts" class="anchor"></a> <h1 class="title text-white">PODCASTS</h1> </div> </div> </div> </div> </div> </div> </section> <!-- section end --> <section class="section clearfix"> <div class="container"> <div class="row"> <div class="main col-lg-9 order-lg-2 ml-xl-auto"> <div class="row ml-0 mr-0 mb-3 ph-30"> <div class="col-md-6"> <div class="media margin-clear"> <div class="d-flex pr-2"> <div class="overlay-container"> <img class="media-object" src="../img/events/meetings/podcast.png" style="width:100px;"> <a href="https://sites.libsyn.com/459216/underthesurface" class="overlay-link small" target="_BLANK"><i class="fa-regular fa-link"></i></a> </div> </div> <div class="media-body midsmall"> <a href="https://sites.libsyn.com/459216/underthesurface" target="_BLANK"><strong>10. The Passport to Knowledge and Discovery</strong></a><br /> <i class="fa-regular fa-calendar fa-fw pr-1"></i>Air Date: Feb 27, 2025 </a><br> <div class="mt-1 ml-0 pl-0" style="font-size:13.5px;"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> <i class="fa-solid fa-microphone"></i> Listen now </a> </div> </div> </div> <div class="small mb-1 mt-2"> <p>Description: In our first episode of 2025, our hosts, Chris Williams and Dave Thompson, have the pleasure of speaking to Fernando Garces, CEO and co-founder of BioGlyph. Leading us from the sunny climes of Portugal through the tropical paradise that is London, on route to the West Coast of the US and A, Fernando shares his evolving love of science through the heights of academia, into industry, and now as CEO of a software company he co-founded to improve the modeling of complex multispecifics. Important questions are unpacked throughout - is London really a tropical paradise? How long can we keep milking podcast episode titles that take advantage of the homophonic property of pharma and farm? Oh, and we have another surprising guest answer to the ‘Deschênes Dilemma’… It is not to quote G. K. Chesterton, a proper nailbiter!</p> </div> </div> <div class="col-md-6"> <div class="media margin-clear"> <div class="d-flex pr-2"> <div class="overlay-container"> <img class="media-object" src="../img/events/meetings/podcast.png" style="width:100px;"> <a href="https://sites.libsyn.com/459216/underthesurface" class="overlay-link small" target="_BLANK"><i class="fa-regular fa-link"></i></a> </div> </div> <div class="media-body midsmall"> <a href="https://sites.libsyn.com/459216/underthesurface" target="_BLANK"><strong>9. Rebecca Swett on The Power of Automation in Drug Development</strong></a><br /> <i class="fa-regular fa-calendar fa-fw pr-1"></i>Air Date: Dec 19, 2024 </a><br> <div class="mt-1 ml-0 pl-0" style="font-size:13.5px;"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> <i class="fa-solid fa-microphone"></i> Listen now </a> </div> </div> </div> <div class="small mb-1 mt-2"> <p>Description: In our final episode of 2024, host Chris Williams and guest co-host, Under the Surface Executive Producer and CCG Vice President, Alain Deschênes have a long overdue chat with computational drug discovery rock star Rebecca Swett. Rebecca shares her journey from her academic beginnings to her current role at X-Chem, via roles at Novartis, Vertex, and Relay. Rebecca’s wide-ranging experience shines through as the conversation wends its way through cutting-edge computational chemistry covering machine learning, molecular dynamics, and DNA-encoded libraries. At the scale Rebecca works at, automation is key, so this topic comes up too. We’re not going to lie; it’s a lot. And, of course, there’s more … Rebecca highlights the significance of allyship and representation for women in science, and the role of community (with a shout-out to the long-running BAGIM modeling forum). Also, in the inaugural asking of the ‘Deschênes Dilemma,’ we find out what Rebecca would be doing if she wasn’t doing all of the above …</p> </div> </div> </div> </div> <aside class="col-lg-3 col-xl-3 order-lg-1"> <div class="sidebar text-justify-off text-left d-none d-lg-block"> <h3 class="mt-2"><nobr>Podcasts</nobr></h3> <div class="separator-2"></div> <p>Under the Surface is a podcast hosted by Chemical Computing Group, where we have In-depth discussions on computer-aided techniques in drug discovery.</p> </div> <div class="clearfix text-justify-off text-left"> <h3 class="mt-2"><nobr><nobr>Past Podcasts</nobr></nobr></h3> <div class="separator-2"></div> <div class="midsmall mt-2"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> 8. The Molecular Assassin </a><br /> <i class="fa-solid fa-microphone"></i> Sep 17, 2024 </div> <div class="midsmall mt-2"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> 7. On Being The First [Second?] </a><br /> <i class="fa-solid fa-microphone"></i> Aug 22, 2024 </div> <div class="midsmall mt-2"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> 6. Revolutionizing Nanoscale Visualization </a><br /> <i class="fa-solid fa-microphone"></i> Apr 16, 2024 </div><div id="divMorePodCast" class="collapse"> <div class="midsmall mt-2"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> 5. Farm to Pharma </a><br /> <i class="fa-solid fa-microphone"></i> Jan 09, 2024 </div> <div class="midsmall mt-2"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> 4. A CHRIStmas Carol: A Super Special HoliDAVE Edition </a><br /> <i class="fa-solid fa-microphone"></i> Dec 21, 2023 </div> <div class="midsmall mt-2"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> 3. Instructions for a Life in Science </a><br /> <i class="fa-solid fa-microphone"></i> Nov 28, 2023 </div> <div class="midsmall mt-2"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> 2. Fun with Pharmacophores </a><br /> <i class="fa-solid fa-microphone"></i> Sep 29, 2023 </div> <div class="midsmall mt-2"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> 1. Computers to Find Big Molecules </a><br /> <i class="fa-solid fa-microphone"></i> Jun 06, 2023 </div> <div class="midsmall mt-2"> <a href="https://sites.libsyn.com/459216/underthesurface" style="text-decoration: none;" target="_BLANK"> 0. Introducing Under the Surface </a><br /> <i class="fa-solid fa-microphone"></i> Jun 06, 2023 </div></div> <hr style="margin:0;" /> <a href="#" id="btnMorePodCastShow" class="link-dark float-right collapsed" data-toggle="collapse" data-target="#divMorePodCast" onclick="ShowHideButton('btnMorePodCast', 'show');"><i class="fa-solid fa-circle-plus pl-1 pr-1"></i>More</a> <a href="#" id="btnMorePodCastHide" class="link-dark float-right collapsed" data-toggle="collapse" data-target="#divMorePodCast" style="display:none;" onclick="ShowHideButton('btnMorePodCast', 'hide');"><i class="fa-solid fa-circle-minus pl-1 pr-1"></i>Less</a> </div> </aside> </div> </div> </section> <!-- section start --> <!-- ================ --> <section class="section image-bg clearfix"> <div class="container"> <div class="row"> <div class="col-12"> <div class="call-to-action text-center"> <div class="row"> <div class="col-lg-12"> <a name="conferences" class="anchor"></a> <a name="Conferences" class="anchor"></a> <h1 class="title text-white">CONFERENCES</h1> </div> </div> </div> </div> </div> </div> </section> <!-- section end --> <!-- section start --> <!-- ================ --> <section class="section clearfix"> <div class="container"> <div class="row"> <div class="main col-lg-9 order-lg-2 ml-xl-auto"> <div class="row ph-30 mt-2"><div class="col-md-3"><a href="https://www.acs.org/meetings/acs-meetings/spring.html" target=_blank><img src="https://www.chemcomp.com/img/events/conferences/SanDiegoCA_20250323_ACS Spring 2025 (2).png" style="height:40px;"></a></div> <div class="col-md-3"><nobr>North America</nobr></div> <div class="col-md-6"><a href="https://www.acs.org/meetings/acs-meetings/spring.html" target=_blank>ACS Spring Meeting & Exposition</a><br />March 23 - 26 | <nobr>San Diego, CA</nobr> </div> <div class="separator-2 mt-2"></div><div class="col-md-3"><a href="https://www.pegsummit.com/" target=_blank><img src="https://www.chemcomp.com/img/events/conferences/BostonMA_20250512_PEGS 2025 (2).png" style="height:40px;"></a></div> <div class="col-md-3"><nobr>North America</nobr></div> <div class="col-md-6"><a href="https://www.pegsummit.com/" target=_blank>PEGS Boston</a><br />May 12 - 16 | <nobr>Boston, MA</nobr> </div> <div class="separator-2 mt-2"></div><div class="col-md-3"><a href="https://iccs-nl.org/" target=_blank><img src="https://www.chemcomp.com/img/events/conferences/NoordwijkerhouttheNetherlands_20250601_ICCS 2025.png" style="height:40px;"></a></div> <div class="col-md-3"><nobr>Europe</nobr></div> <div class="col-md-6"><a href="https://iccs-nl.org/" target=_blank>13th ICCS / International Conference on Chemical Structures</a><br />June 01 - 05 | <nobr>Noordwijkerhout, the Netherlands</nobr> </div> <div class="separator-2 mt-2"></div><div class="col-md-3"><a href="https://www.acs.org/events/fall.html" target=_blank><img src="https://www.chemcomp.com/img/events/conferences/WashingtonDC_20250817_ACS Fall 2025.png" style="height:40px;"></a></div> <div class="col-md-3"><nobr>North America</nobr></div> <div class="col-md-6"><a href="https://www.acs.org/events/fall.html" target=_blank>ACS Fall Meeting & Exposition</a><br />August 17 - 21 | <nobr>Washington, DC</nobr> </div> <div class="separator-2 mt-2"></div><div class="col-md-3"><a href="https://www.rscbmcs.org/events/cammedchem25/" target=_blank><img src="https://www.chemcomp.com/img/events/conferences/CambridgeUK_20250914_RSCSCI 2025.png" style="height:40px;"></a></div> <div class="col-md-3"><nobr>Europe</nobr></div> <div class="col-md-6"><a href="https://www.rscbmcs.org/events/cammedchem25/" target=_blank>RSC-SCI 23rd Medicinal Chemistry Symposium</a><br />September 14 - 17 | <nobr>Cambridge, United Kingdom</nobr> </div> <div class="separator-2 mt-2"></div><div class="col-md-3"><a href="https://www.pegsummiteurope.com/" target=_blank><img src="https://www.chemcomp.com/img/events/conferences/LisbonPortugal_20251111_PEGS EU 2025.png" style="height:40px;"></a></div> <div class="col-md-3"><nobr>Europe</nobr></div> <div class="col-md-6"><a href="https://www.pegsummiteurope.com/" target=_blank>PEGS Europe 2025</a><br />November 11 - 13 | <nobr>Lisbon, Portugal</nobr> </div> <div class="separator-2 mt-2"></div><div class="col-md-3"><a href="https://informaconnect.com/antibody-engineering-therapeutics/" target=_blank><img src="https://www.chemcomp.com/img/events/conferences/SanDiegoCA_20251214_AE&T 2025.png" style="height:40px;"></a></div> <div class="col-md-3"><nobr>North America</nobr></div> <div class="col-md-6"><a href="https://informaconnect.com/antibody-engineering-therapeutics/" target=_blank>Antibody Engineering and Therapeutics 2025</a><br />December 14 - 17 | <nobr>San Diego, CA</nobr> </div> <div class="separator-2 mt-2"></div><div class="col-md-3"><img src="https://www.chemcomp.com/img/events/conferences/conference.png" style="height:40px;"></div> <div class="col-md-3"><nobr>North America</nobr></div> <div class="col-md-6">BioLogic Summit 2026<br />January 19 - 22 | <nobr>San Diego, CA</nobr> </div> <div class="separator-2 mt-2"></div> </div> </div> <aside class="col-lg-3 col-xl-3 order-lg-1"> <div class="sidebar text-justify-off text-left"> <h3 class="mt-4"><nobr><nobr>Past Conferences</nobr></nobr></h3> <div class="separator-2"></div> <div><div class="midsmall"><nobr>Mar 23, 2025 - Mar 26, 2023 | San Diego, CA</nobr></div> <div class="small"><a href="https://www.acs.org/meetings/acs-meetings/spring.html" target=_blank>ACS Spring Meeting & Exposition</a></div> <div class="separator-2 mt-2"></div><div class="midsmall"><nobr>Mar 12 - 14 | London, United Kingdom</nobr></div> <div class="small"><a href="https://oxfordglobal.com/nextgen-biomed/events/nextgen-biomed-2025" target=_blank>NextGen BioMed</a></div> <div class="separator-2 mt-2"></div><div class="midsmall"><nobr>Dec 15 - 19 | San Diego, CA</nobr></div> <div class="small"><a href="https://informaconnect.com/antibody-engineering-therapeutics/" target=_blank>Antibody Engineering and Therapeutics 2024</a></div> <div class="separator-2 mt-2"></div><div class="midsmall"><nobr>Nov 05 - 07 | Barcelona, Spain</nobr></div> <div class="small"><a href="https://www.pegsummiteurope.com/" target=_blank>PEGS Europe 2024</a></div> <div class="separator-2 mt-2"></div><div class="midsmall"><nobr>Nov 03 - 06 | Bad Soden am Taunus, Germany</nobr></div> <div class="small"><a href="https://veranstaltungen.gdch.de/microsite/index.cfm?l=11576&modus=" target=_blank>18th German Conference on Cheminformatics</a></div> <div class="separator-2 mt-2"></div><div class="midsmall"><nobr>Oct 01 - 03 | Boston, MA</nobr></div> <div class="small"><a href="https://www.discoveryontarget.com/" target=_blank>Discovery On Target</a></div> <div class="separator-2 mt-2"></div> </div> </div> </aside> </div> </div> </section> <!-- section end --> <!-- section start --> <!-- ================ --> <section class="section image-bg clearfix"> <div class="container"> <div class="row"> <div class="col-12"> <div class="call-to-action text-center"> <div class="row"> <div class="col-lg-12"> <a name="online" class="anchor"></a> <a name="Online" class="anchor"></a> <h1 class="title text-white">ONLINE</h1> </div> </div> </div> </div> </div> </div> </section> <!-- section end --> <!-- section start --> <!-- ================ --> <section class="section clearfix"> <div class="container"> <div class="row"> <div class="main col-lg-9 order-lg-2 ml-xl-auto"> <div class="row ml-0 mr-0 ph-30"> <div class="col-md-6"> <div class="midsmall"> Stay tuned - more to come </div> </div> <div class="col-md-6"> <div class="midsmall"> Stay tuned - more to come </div> </div> <div class="col-md-12"> <div class="separator-2 mt-2"></div> </div> <div class="col-md-6"> </div> <div class="col-md-6"> <a href="Workshops-Virtual.htm" class="btn btn-default-transparent btn-animated margin-clear">See all <nobr>Online Events</nobr><i class="fa fa-arrow-right pl-10"></i></a> </div> </div> </div> <aside class="col-lg-3 col-xl-3 order-lg-1 mb-3"> <div class="sidebar text-justify-off text-left d-none d-lg-block"> <h3 class="mt-2"><nobr>Online Events</nobr></h3> <div class="separator-2"></div> <p>Online events hosted by Chemical Computing Group are free but pre-registration is required. Early registration is recommended as space is limited. No previous MOE software experience is required to participate.</p> </div> <div class="sidebar text-justify-off text-left"> <h3 class="mt-4"><nobr><nobr>Past Online Events</nobr></nobr></h3> <div class="separator-2"></div><div class="mt-2"></div> <div class="small"> <div class="row mt-1"><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_W-Pep24" title="Peptide Binding Analysis and Optimization"><span style="font-weight: 400;color:#004C7E">Peptide Binding Analysis and Optimization</span></a></div></div> Nov 21, 2024 | <a href="Workshops-Virtual.htm#701OO00000B51jYYAR"><i class="fa-regular fa-circle-play color-peptides" aria-hidden="true"></i> Webinar (Rebroadcast) </a> </div><div class="separator-2 mt-2"></div> <div class="small"> <div class="row mt-1"><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_W-MOE2024B" title="New and Enhanced Biologics Features in MOE 2024.06"><span style="font-weight: 400;color:#004C7E">New and Enhanced Biologics Features in MOE 2024.06</span></a></div></div> Nov 12, 2024 | <a href="Workshops-Virtual.htm#701OO00000GudOtYAJ"><i class="fa-solid fa-headphones color-biologics" aria-hidden="true"></i> Webinar </a> </div><div class="separator-2 mt-2"></div> <div class="small"> <div class="row mt-1"><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_W-Xray24" title="X-Ray Crystallography: Structure Preparation, Electron Density and Solvent Analysis"><span style="font-weight: 400;color:#004C7E">X-Ray Crystallography: Structure Preparation, Electron Density and Solvent Analysis</span></a></div></div> Oct 24, 2024 | <a href="Workshops-Virtual.htm#701OO00000B53erYAB"><i class="fa-regular fa-circle-play color-smallmolecules" aria-hidden="true"></i> Webinar (Rebroadcast) </a> </div><div class="separator-2 mt-2"></div> <div class="small"> <div class="row mt-1"><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_W-AmberEHT" title="AmberEHT Forcefield: Novel Approaches to Small Molecule Parameterization"><span style="font-weight: 400;color:#004C7E">AmberEHT Forcefield: Novel Approaches to Small Molecule Parameterization</span></a></div></div> Oct 17, 2024 | <a href="Workshops-Virtual.htm#701OO00000C3xFxYAJ"><i class="fa-solid fa-headphones color-smallmolecules" aria-hidden="true"></i> Webinar </a> </div><div class="separator-2 mt-2"></div> <div class="small"> <div class="row mt-1"><div class="col-12 mb-1"><a href="#" data-toggle="modal" data-target="#DESC_W-MOE2024" title="New and Enhanced Features in MOE 2024.06"><span style="font-weight: 400;color:#004C7E">New and Enhanced Features in MOE 2024.06</span></a></div></div> Oct 03, 2024 | <a href="Workshops-Virtual.htm#701OO00000EWllNYAT"><i class="fa-solid fa-headphones color-smallmolecules" aria-hidden="true"></i> Webinar </a> </div> </div> </aside> </div> </div> </section> <!-- section end --> <div class="modal fade" id="DESC_ACS_25" tabindex="-1" role="dialog" aria-labelledby="LABEL_ACS_25" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>Structure-Based Drug Design: Docking, Fragment Replacement, 3D Virtual Library Enumeration and Protein Family Analysis</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Pharmacophore Modeling / Docking / Fragment-Based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints (PLIF)</p> <p class="text-justify">This workshop explores advanced structure-based drug design (SBDD) workflows used in drug discovery projects. Participants will learn about key topics, including pharmacophore query generation, protein-ligand docking, scaffold replacement, and R-group screening. The session will cover the application of pharmacophore searching in drug design, as well as methods for querying 3D project databases. Additionally, participants will generate and analyze protein-ligand interaction fingerprints (PLIF) to support their design strategies.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_WS_J24" tabindex="-1" role="dialog" aria-labelledby="LABEL_WS_J24" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>Advanced Structure-Based Drug Design</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Pharmacophore Modeling / Docking / Fragment-Based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints (PLIF)</p> <p class="text-justify">This workshop explores advanced structure-based drug design (SBDD) workflows used in drug discovery projects. Participants will learn about key topics, including pharmacophore query generation, protein-ligand docking, scaffold replacement, and R-group screening. The session will cover the application of pharmacophore searching in drug design, as well as methods for querying 3D project databases. Additionally, participants will generate and analyze protein-ligand interaction fingerprints (PLIF) to support their design strategies.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_WS_V24" tabindex="-1" role="dialog" aria-labelledby="LABEL_WS_V24" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>Small Molecule Virtual Screening</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Virtual screening compound libraries / Descriptors / Molecular Fingerprints / QSPR modeling / Database filtering / Pharmacophore modeling / Pharmacophore-guided docking / Template-based docking / Compound design</p> <p class="text-justify">This workshop explores the suite of MOE applications for small-molecule virtual screening. Participants will learn to prepare small-molecule databases for screening, filter databases using substructure matching and property values, and build QSAR/QSPR models and fingerprint similarity models as screening filters. The session will cover creating and searching pharmacophore queries and performing small-molecule docking. A complete virtual screening workflow will be presented, including the creation of de novo structures using MOE’s Scaffold Replacement and Medchem transformation tools.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_WS_B24" tabindex="-1" role="dialog" aria-labelledby="LABEL_WS_B24" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>Antibody Modeling and Protein Engineering</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Protein Engineering / Protein Properties / Protein Contacts / Developability / Molecular surfaces / Hot spot analysis / Antibody modeling</p> <p class="text-justify">This workshop focuses on structure-based antibody design. Topics such as protein-protein interaction analysis, in silico protein engineering, affinity modeling, and antibody homology modeling will be covered. Participants will explore an antibody-antigen co-crystallized complex by generating and examining molecular surfaces and visualizing protein-protein contacts in 3D. Antibody properties will be evaluated using specialized protein property descriptors and protein patch analysis. The session will also cover the application of protein engineering tools for affinity and property optimization in the context of antibody developability. Additionally, participants will learn to optimize antibody homology models, including identifying glycosylation sites and their selective modification using a specialized MOE Project antibody database. The full workflow for high-throughput antibody homology modeling, from sequence to structure to property calculations for developability analysis, will be demonstrated.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_WS_C24" tabindex="-1" role="dialog" aria-labelledby="LABEL_WS_C24" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>Biologics: Protein Alignments, Modeling and Docking</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Alignments and superposition / Loop and linker modeling / Protein-Protein docking / Protein-Ligand Interaction Fingerprints (PLIFs) / Epitope analysis / Homology modeling / Solubility analysis / QSAR modeling / 2D hot spot mapping</p> <p class="text-justify">This workshop covers essential methods for aligning protein sequences, superposing structures, loop modeling, building fusion protein models, and conducting protein-protein docking. Participants will learn techniques for grafting and refining antibody CDR loops, as well as using a knowledge-based approach to scFv fusion protein modeling with the Linker Modeler application. The session will also cover protein-protein docking of an antibody to an antigen and epitope mapping. Finally, the workshop will guide participants through a complete workflow for generating a QSAR model to predict and analyze protein/biologics solubility.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_MedChem25a" tabindex="-1" role="dialog" aria-labelledby="LABEL_MedChem25a" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>3D Structure-based Drug Design and Virtual Screening</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Protein-ligand interactions / Ligand optimization / Protein-ligand docking / Pharmacophore modeling / Template-based docking / High-throughput screening / Scaffold replacement / R-group exploration / Bioisosteric transformations / Ligand properties</p> <p class="text-justify">This workshop presents common molecular modeling and design techniques for identifying, optimizing and prioritizing small-molecule drug candidates, using MOE. It covers structure preparation and pocket analysis followed by in situ modification. The workshop explains template-based docking (congeneric series) and pharmacophore-guide docking (preserving key interactions) to predict how small molecules bind to a protein target. It also covers advanced settings for achieving high-throughput docking for screening large databases. This workshop continues with a series of de novo fragment-based drug design applications. It focuses on scaffold hopping and fragment growing methods to generate novel compound ideas, optimize structures in the pocket, and score them. It also discusses the use of molecular descriptors and pharmacophore models to guide the drug design process. Finally, a method for generating closely related analogs through bioisosteric replacements is presented.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_MedChem25b" tabindex="-1" role="dialog" aria-labelledby="LABEL_MedChem25b" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>2D Combinatorial Library Design and SAR Analysis</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">MOEsaic / Matched Molecular Pairs / R-group analysis / Similarity and substructure searching / Multi-parameter optimization / Free-Wilson analysis / Combinatorial Library Enumeration (CLE) / Multi-component reactions sketch / Reagent catalogs filtering</p> <p class="text-justify">This workshop explores essential web-based methods for guiding drug discovery projects without a known protein structure. It examines SAR analysis through R-group profiling and matched molecular pairs (MMP) analysis, using MOEsaic to identify relationships within a chemical series. The session highlights computational strategies for extracting meaningful insights from structure-activity data to support informed decision-making in drug design. The workshop also introduces the CLE application as a powerful tool for streamlining the search of available reagent catalogs using multi-component chemical reactions. It demonstrates how to apply a reaction both as a query and as a transformation to efficiently enumerate all possible product combinations. The session covers methods for inspecting, filtering, and exporting reagents and products, including catalog IDs, for synthesis.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_WS_E24" tabindex="-1" role="dialog" aria-labelledby="LABEL_WS_E24" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>Structure-Based Drug Design and Ligand Modification</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Molecular surfaces and maps / Ligand interactions / Torsion Analysis / Ligand optimization / Capturing design ideas / Docking / Protein alignments and superposition</p> <p class="text-justify">This workshop introduces MOE applications for interactive structure-based design. Participants will explore techniques such as active-site visualization, protein-ligand contact analysis, and ligand modification/optimization within the receptor pocket. Key milestones will be recorded using Capture, enabling review and sharing of design sessions with colleagues. The workshop will also cover the docking module and its application in assessing ligand flexibility. Additionally, a protocol for aligning and superposing protein complexes in the context of protein selectivity will be examined.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_WS_G24" tabindex="-1" role="dialog" aria-labelledby="LABEL_WS_G24" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>Fragment-Based Drug Design: Scaffold Replacement, Fragment Linking, R-Group Exploration and Bioisosteric Replacements</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Scaffold replacement / Medicinal chemistry transformations / Fragment linking / R-group screening / Ligand growing / Pharmacophores / BREED / Fragment databases</p> <p class="text-justify">This workshop focuses on fragment-based drug design tools in MOE. Participants will explore combinatorial fragment design and scaffold replacement in the receptor active site, along with strategies for fragment linking and growing. The session will also feature methods for generating closely related derivatives using medicinal chemistry transformations and the reaction-based combinatorial builder. Additionally, participants will learn to apply pharmacophores and 2D/3D descriptors to guide drug design processes.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_WS_J24_2" tabindex="-1" role="dialog" aria-labelledby="LABEL_WS_J24_2" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>Small Molecule Docking</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Protein-Ligand Interaction Analysis / Protein-Ligand Docking / Pharmacophore Modeling / High-throughput Docking / Template-Based Docking / Covalent Docking</p> <p class="text-justify">This workshop will explore some variants of protein-ligand docking to predict the binding of small-molecule structures to a protein target. Pharmacophore-guided docking will be used to preserve key interactions, whereas template-based docking will efficiently position congeneric series of compounds in the binding site. Reaction-based covalent docking will generate poses for covalently bound ligands. Analysis of docking results and techniques to achieve high-throughput docking will also be addressed.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_WS_G24_2" tabindex="-1" role="dialog" aria-labelledby="LABEL_WS_G24_2" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>Fragment-Based Design: Scaffold Hopping, Fragment Growing and Bioisosteric Replacements</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Scaffold Replacement / Ligand Growing / R-group Screening / Bioisosteric Transformations / Pharmacophore Modeling</p> <p class="text-justify">This workshop will focus on applications for fragment-based drug design, covering methods such as scaffold hopping, fragment growing and R-group exploration to generate novel compound ideas, then optimize and score the structures in the pocket. The use of molecular descriptors and pharmacophore models to guide these computational methods will also be discussed. In addition, an SBDD method for generating closely related analogs through bioisosteric replacements will be presented.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_W-Pep24" tabindex="-1" role="dialog" aria-labelledby="LABEL_W-Pep24" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>Peptide Binding Analysis and Optimization</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Structure preparation / Interaction analysis / Patch analysis / Protein contacts / Protein properties / Virtual mutagenesis</p> <p class="text-justify">The webinar covers methods for analyzing and optimizing peptide-protein interactions in the active site. Using a model system consisting of MDMX protein and a peptide ligand modelled from p53, key contacts and interactions will be identified. Properties of the peptide ligand will be calculated, and opportunities for optimisation of the peptide will be derived by calculating protein patches and other properties for the receptor. We will then see how to mutate the residues in the peptide ligand to optimise binding, both by editing one residue at a time, and by "residue scanning" / virtual mutagenesis, which allows us to investigate the effects of multiple mutations together, thereby identifying beneficial changes.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_W-MOE2024B" tabindex="-1" role="dialog" aria-labelledby="LABEL_W-MOE2024B" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>New and Enhanced Biologics Features in MOE 2024.06</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Antibody Modeling / Capture Design Ideas / Antibody Pharmacophore Virtual Screening / Interactive Database Viewer Property Filter / Protein Docking Validation / Map 2D Protein Patch Differences / Visualize Ensemble Averages</p> <p class="text-justify">CCG is pleased to announce the 2024 release of the Molecular Operating Environment, MOE. In this webinar we will present new features and enhancements in MOE 2024.06 for biologics applications.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_W-Xray24" tabindex="-1" role="dialog" aria-labelledby="LABEL_W-Xray24" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>X-Ray Crystallography: Structure Preparation, Electron Density and Solvent Analysis</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Structure preparation / Sidechain rotamer exploration / Electron density maps / Solvent analysis with 3D-RISM</p> <p class="text-justify">The webinar will cover methods for evaluating, analyzing and refining protein models derived from X -ray crystallographic data. Topics related to protein structure preparation and side-chain conformational analysis and placement will be discussed. Visualization and interpretation of electron density maps for assessing protein models will be described. The 3D-RISM method for predicting and refining the placement of solvent molecules in protein models will also be presented.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_W-AmberEHT" tabindex="-1" role="dialog" aria-labelledby="LABEL_W-AmberEHT" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>AmberEHT Forcefield: Novel Approaches to Small Molecule Parameterization</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">Forcefield Parametrization / Forcefield Development / Forcefield Validation / Atom-type Free Parametrization / AmberEHT Forcefield</p> <p class="text-justify">A new methodology to determine bonded forcefield parameters is presented. A coordinate-free Hückel calculation is the basis for chemical perception and the results are used in combination with physical chemistry relationships to determine parameters for bond lengths, angles and torsions (with associated force constants). Comparisons to quantum mechanical torsion profiles are presented to validate the resulting parameterizations.</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <div class="modal fade" id="DESC_W-MOE2024" tabindex="-1" role="dialog" aria-labelledby="LABEL_W-MOE2024" aria-hidden="true"> <div class="modal-dialog modal-lg" role="dialog"> <div class="modal-content"> <div class="modal-header"> <h4>New and Enhanced Features in MOE 2024.06</h4> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span><span class="sr-only">Close</span></button> </div> <div class="modal-body"> <p class="midsmall" style="font-style:italic;">RNA Modeling / Capture Design Ideas / AMBER:EHT Forcefield / High-Throughput Biologics Screening / R-group-Activity-Relationship Heatmaps / Predict ECD and ORD</p> <p class="text-justify">CCG is pleased to announce the 2024 release of the Molecular Operating Environment, MOE. In this webinar we will present new features and enhancements in MOE 2024.06, extending the suite of computer-aided molecular design applications to include: Capture - Document and Share Design Sessions / Pharmacophore-guided High-throughput Biologics Virtual Screening / Map 2D Protein Patch Differences and Ensemble Averages / Updated Amber: EHT Forcefield Parameters from Atom Hybridization Character / Predict ECD and ORD Spectra to Determine Stereochemistry and Conformational Ensembles / Support for Non-natural RNA Bases, Ribose Backbones, and Ionization/Tautomeric States / Interactive Database Viewer Property Filter</p> </div> <div class="modal-footer"> <button type="button" class="btn btn-sm btn-dark" data-dismiss="modal">Close</button> </div> </div> </div> </div> <!-- footer top start --> <!-- ================ --> <div class="dark-bg footer-top"> <div class="container"> <div class="row"> <div class="col-md-3"> <a href="https://www.chemcomp.com/en/Products.htm" 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