Chemical Computing Group

[𝗖𝗼𝗻𝗳𝗲𝗿𝗲𝗻𝗰𝗲] We're excited to participate in the American Chemical Society (ACS) Spring Meeting in San Diego, March 23-27! Visit us at Booth 3927 and attend our workshop on 𝗦𝘁𝗿𝘂𝗰𝘁𝘂𝗿𝗲-𝗕𝗮𝘀𝗲𝗱 𝗗𝗿𝘂𝗴 𝗗𝗲𝘀𝗶𝗴𝗻: 𝗗𝗼𝗰𝗸𝗶𝗻𝗴, 𝗙𝗿𝗮𝗴𝗺𝗲𝗻𝘁 𝗥𝗲𝗽𝗹𝗮𝗰𝗲𝗺𝗲𝗻𝘁, 3𝗗 𝗩𝗶𝗿𝘁𝘂𝗮𝗹 𝗟𝗶𝗯𝗿𝗮𝗿𝘆 𝗘𝗻𝘂𝗺𝗲𝗿𝗮𝘁𝗶𝗼𝗻 𝗮𝗻𝗱 𝗣𝗿𝗼𝘁𝗲𝗶𝗻 𝗙𝗮𝗺𝗶𝗹𝘆 𝗔𝗻𝗮𝗹𝘆𝘀𝗶𝘀 (workshop description below). Looking forward to engaging discussions! 𝗪𝗼𝗿𝗸𝘀𝗵𝗼𝗽: 𝗦𝘁𝗿𝘂𝗰𝘁𝘂𝗿𝗲-𝗕𝗮𝘀𝗲𝗱 𝗗𝗿𝘂𝗴 𝗗𝗲𝘀𝗶𝗴𝗻: 𝗗𝗼𝗰𝗸𝗶𝗻𝗴, 𝗙𝗿𝗮𝗴𝗺𝗲𝗻𝘁 𝗥𝗲𝗽𝗹𝗮𝗰𝗲𝗺𝗲𝗻𝘁, 3𝗗 𝗩𝗶𝗿𝘁𝘂𝗮𝗹 𝗟𝗶𝗯𝗿𝗮𝗿𝘆 𝗘𝗻𝘂𝗺𝗲𝗿𝗮𝘁𝗶𝗼𝗻 𝗮𝗻𝗱 𝗣𝗿𝗼𝘁𝗲𝗶𝗻 𝗙𝗮𝗺𝗶𝗹𝘆 𝗔𝗻𝗮𝗹𝘆𝘀𝗶𝘀 Date: March 26, 3:30 pm | Room 10, Upper Level, Sails Pavilion Terraces Presenter: Chris Williams, PhD, Principal Scientist, Chemical Computing Group 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. The workshop will interest scientists in the pharmaceutical and biotech industries, as well as academic researchers, whose work involves or benefits from computational methods in small molecule drug discovery and lead optimization. Register at: https://bit.ly/4gMRAGz #compchem #medchem #drugdiscovery #drugdesign

[𝗔𝗡𝗡𝗢𝗨𝗡𝗖𝗘𝗠𝗘𝗡𝗧] Chemical Computing Group and the American Chemical Society’s Division of Computers in Chemistry (ACS COMP), congratulate the 𝗔𝗖𝗦 𝗦𝗽𝗿𝗶𝗻𝗴 2025 𝗖𝗖𝗚 𝗘𝘅𝗰𝗲𝗹𝗹𝗲𝗻𝗰𝗲 𝗔𝘄𝗮𝗿𝗱𝘀 𝘄𝗶𝗻𝗻𝗲𝗿𝘀! The CCG Excellence Awards have been created to stimulate graduate student participation in ACS COMP Division activities (symposia and poster sessions) at ACS National Meetings. Up to 10 awardees are chosen every year on the basis of the quality and significance of the research to be presented, as well as the strength of the supporting letter and other materials. Visit the ACS COMP Division Awards page for more information: http://bit.ly/2HyI1Nc 𝗧𝗵𝗲 𝗦𝗽𝗿𝗶𝗻𝗴 2025 𝗪𝗶𝗻𝗻𝗲𝗿𝘀 𝗟𝗲𝘅𝗶𝗻 𝗖𝗵𝗲𝗻; Department of Chemistry, University of Florida, USA; "MDANCE: flexible and versatile n-ary clustering package" 𝗔𝗻𝗶𝗸𝗮 𝗙𝗿𝗶𝗲𝗱𝗺𝗮𝗻; Chemical and Biological Engineering, University of Colorado Boulder, USA; "Analysis of the Conformational Ensemble and Free Energy Landscape of Flexible Protein Complexes" 𝗥𝗼𝗯𝗲𝗿𝘁 𝗟𝗮𝘃𝗿𝗼𝗳𝗳; Department of Chemistry and Biochemistry, University of California, Los Angeles, USA; "Aperiodic fragments in periodic solids: Achieving the thermodynamic limit of solid-state defect calculations with hundreds to thousands times speedup" 𝗝𝗶𝗮𝘀𝗵𝘂 𝗟𝗶𝗮𝗻𝗴; Department of Chemistry, University of California, Berkeley, USA; "Gold-Standard Chemical Database (GSCDB138) and Carefully Optimized and Appropriately Constrained (COAC) Hybrid Density Functional" 𝗤𝗶𝗮𝗻𝘇𝗵𝗲𝗻 𝗦𝗵𝗮𝗼; Department of Chemistry, Vanderbilt University, USA; "EnzyHTP: High-throughput enzyme modeling platform enables new ways to understand and engineer enzymes" #CompChem

[𝗖𝗼𝗻𝗳𝗶𝗿𝗺𝗲𝗱 𝗦𝗽𝗲𝗮𝗸𝗲𝗿𝘀] On behalf of the Organizing Committee, we are delighted to invite you to the 𝗠𝗲𝗱𝗖𝗵𝗲𝗺 𝗯𝘆 𝗗𝗲𝘀𝗶𝗴𝗻 2025 symposium. This event will feature drug design workshops in the morning, scientific presentations in the afternoon, and will conclude with a social hour. Please find below the list of confirmed speakers to date, preliminary schedule, and other useful information. This event will be of particular interest to medicinal and computational chemists in the pharmaceutical, biotech, or academic sectors whose work involves or benefits from computational methods in small molecule drug discovery and lead optimization, including structure-based, ligand-based, and fragment-based drug design. This event is free to attend. For registration and the latest information, visit: https://lnkd.in/ebbHhfB6 𝗠𝗘𝗗𝗖𝗛𝗘𝗠 𝗕𝗬 𝗗𝗘𝗦𝗜𝗚𝗡 2025 May 8, 2025 | South San Francisco 𝗢𝗥𝗚𝗔𝗡𝗜𝗭𝗘𝗥𝗦 Zach Brill, Merck - Dan Marshall, Genentech - Essam Metwally, Merck - Naomi Rajapaksa, Septerna - David Thompson, CCG - Raul Alvarez, CCG 𝗖𝗢𝗡𝗙𝗜𝗥𝗠𝗘𝗗 𝗦𝗣𝗘𝗔𝗞𝗘𝗥𝗦 𝗧𝗢 𝗗𝗔𝗧𝗘 Presentation TBA Peter Blomgren, Gilead Sciences "Linker optimization using Ternary Complex Modeling for the development of potent IRAK4 degraders" Ryan Pemberton, Nurix Therapeutics “The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer” Ryan Quiroz, Merck “Discovery of Potent and Selective CDK2 Inhibitors Utilizing a Novel Molecular Dynamics Based Approach” Vishal Verma, Genentech 𝗣𝗥𝗘𝗟𝗜𝗠𝗜𝗡𝗔𝗥𝗬 𝗔𝗚𝗘𝗡𝗗𝗔 THURS, May 8 - Pre-symposium Workshops 09:00 3𝗗 𝗦𝘁𝗿𝘂𝗰𝘁𝘂𝗿𝗲-𝗯𝗮𝘀𝗲𝗱 𝗗𝗿𝘂𝗴 𝗗𝗲𝘀𝗶𝗴𝗻 𝗮𝗻𝗱 𝗩𝗶𝗿𝘁𝘂𝗮𝗹 𝗦𝗰𝗿𝗲𝗲𝗻𝗶𝗻𝗴 Protein-ligand interactions, Ligand optimization, Protein-ligand docking, Pharmacophore modeling, Template-based docking, High-throughput screening, Scaffold replacement, R-group exploration... 11:00 2𝗗 𝗖𝗼𝗺𝗯𝗶𝗻𝗮𝘁𝗼𝗿𝗶𝗮𝗹 𝗟𝗶𝗯𝗿𝗮𝗿𝘆 𝗗𝗲𝘀𝗶𝗴𝗻 𝗮𝗻𝗱 𝗦𝗔𝗥 𝗔𝗻𝗮𝗹𝘆𝘀𝗶𝘀 Matched Molecular Pairs, R-group analysis, Similarity and substructure searching, Multi-parameter optimization, Free-Wilson analysis, Combinatorial Library Enumeration (CLE), Multi-component reactions sketch... THURS, May 8 - Scientific Presentations 13:30 Opening Remarks 13:35 Scientific Presentations - I 15:35 Afternoon Break 16:05 Scientific Presentations - II 18:05 Closing Remarks 18:15 Social Reception 𝗩𝗘𝗡𝗨𝗘 Scientific presentations and social hour will take place at the Merck Auditorium, while the morning workshops will be held at the Embassy Suites. Both venues are located next door to each other in Oyster Point, South San Francisco. For more details, visit: https://lnkd.in/ebbHhfB6 #DrugDiscovery #SBDD #LBDD #FBDD #MedChem #CompChem

[𝗖𝗼𝗻𝗳𝗲𝗿𝗲𝗻𝗰𝗲] We’re thrilled to be participating in the NextGen BioMed Conference in London, March 12-14! Visit us at Booth #50 and attend our workshop on 𝗔𝗻𝘁𝗶𝗯𝗼𝗱𝘆 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗮𝗻𝗱 𝗣𝗿𝗼𝘁𝗲𝗶𝗻 𝗘𝗻𝗴𝗶𝗻𝗲𝗲𝗿𝗶𝗻𝗴, where we’ll cover topics such as protein-protein interaction analysis, in silico protein engineering, affinity modeling, and more (full workshop description below). 𝗪𝗼𝗿𝗸𝘀𝗵𝗼𝗽: 𝗔𝗻𝘁𝗶𝗯𝗼𝗱𝘆 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗮𝗻𝗱 𝗣𝗿𝗼𝘁𝗲𝗶𝗻 𝗘𝗻𝗴𝗶𝗻𝗲𝗲𝗿𝗶𝗻𝗴 Date: March 12, 12:05-13:45, Room 3 Presenter: Purvi Gupta, Applications Scientist, Chemical Computing Group 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. For more information, visit https://bit.ly/3F8k806 #DrugDiscovery #Biologics #AntibodyModeling #ProteinEngineering #ComputationalBiology

[WORKSHOPS] Basel - Join us on March 25 at the Hyperion Hotel Basel, for a free day of hands-on #DrugDesign workshops. The morning session will focus on #SmallMolecules, 𝗦𝘁𝗿𝘂𝗰𝘁𝘂𝗿𝗲-𝗕𝗮𝘀𝗲𝗱 𝗗𝗿𝘂𝗴 𝗗𝗲𝘀𝗶𝗴𝗻 𝗮𝗻𝗱 𝗟𝗶𝗴𝗮𝗻𝗱 𝗠𝗼𝗱𝗶𝗳𝗶𝗰𝗮𝘁𝗶𝗼𝗻, followed by an afternoon session on #Biologics, covering 𝗣𝗿𝗼𝘁𝗲𝗶𝗻 𝗔𝗹𝗶𝗴𝗻𝗺𝗲𝗻𝘁𝘀, 𝗛𝗼𝗺𝗼𝗹𝗼𝗴𝘆 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴, 𝗮𝗻𝗱 𝗣𝗿𝗼𝘁𝗲𝗶𝗻-𝗣𝗿𝗼𝘁𝗲𝗶𝗻 𝗗𝗼𝗰𝗸𝗶𝗻𝗴. The event will wrap up with a social hour. Participants can register for individual sessions. Check out the agenda below and register soon - 𝘀𝗽𝗮𝗰𝗲 𝗶𝘀 𝗹𝗶𝗺𝗶𝘁𝗲𝗱! These interactive sessions are suitable for all experience levels. For more information and to register, visit: https://bit.ly/4eq7cj4 𝗔𝗚𝗘𝗡𝗗𝗔 - March 25 - Hyperion Hotel Basel   08:30 Welcome Refreshments 09:00 𝗦𝘁𝗿𝘂𝗰𝘁𝘂𝗿𝗲-𝗕𝗮𝘀𝗲𝗱 𝗗𝗿𝘂𝗴 𝗗𝗲𝘀𝗶𝗴𝗻 𝗮𝗻𝗱 𝗟𝗶𝗴𝗮𝗻𝗱 𝗠𝗼𝗱𝗶𝗳𝗶𝗰𝗮𝘁𝗶𝗼𝗻 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.   12:00 Lunch 13:30 𝗕𝗶𝗼𝗹𝗼𝗴𝗶𝗰𝘀: 𝗣𝗿𝗼𝘁𝗲𝗶𝗻 𝗔𝗹𝗶𝗴𝗻𝗺𝗲𝗻𝘁𝘀, 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗮𝗻𝗱 𝗗𝗼𝗰𝗸𝗶𝗻𝗴 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. 16:30 Social Hour - - - - - - - - - - Attendance is free. Pre-registration is required as space is limited. Registrations will be processed on a first-come, first-served basis. #DrugDesign #DrugDiscovery #CADD #SBDD #Biologics #MedChem #CompChem

[𝗣𝗢𝗗𝗖𝗔𝗦𝗧] 𝗖𝗵𝗲𝗰𝗸 𝗼𝘂𝘁 the next episode of our podcast, 𝗨𝗻𝗱𝗲𝗿 𝘁𝗵𝗲 𝗦𝘂𝗿𝗳𝗮𝗰𝗲! 𝗜𝗻 𝗲𝗽𝗶𝘀𝗼𝗱𝗲 10, 𝙏𝙝𝙚 𝙋𝙖𝙨𝙨𝙥𝙤𝙧𝙩 𝙩𝙤 𝙆𝙣𝙤𝙬𝙡𝙚𝙙𝙜𝙚 𝙖𝙣𝙙 𝘿𝙞𝙨𝙘𝙤𝙫𝙚𝙧𝙮, 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! To listen to this episode, visit https://bit.ly/3WQGPKY Also available on Apple, Spotify, or wherever you get your podcasts. #DrugDiscovery #CADD #DrugDesign #CompChem #Biotech #Multispecifics

On behalf of the Organizing Committee, we are excited to announce that 𝗠𝗲𝗱𝗖𝗵𝗲𝗺 𝗯𝘆 𝗗𝗲𝘀𝗶𝗴𝗻 2025 will take place on May 8, 2025, in South San Francisco. This one-day symposium will highlight the benefits of computer-aided ligand and structure-based drug design techniques for medicinal chemists. The day will start with drug design workshops, followed by scientific presentations in the afternoon, and will wrap up with a social hour - see preliminary agenda below. Attendance is free, but pre-registration is required due to limited space. For registration and more information, please visit https://lnkd.in/ebbHhfB6 This event will be of particular interest to medicinal and computational chemists in the pharmaceutical, biotech, or academic sectors whose work involves or benefits from computational methods in small molecule drug discovery and lead optimization, including structure-based, ligand-based, and fragment-based drug design. 𝗠𝗘𝗗𝗖𝗛𝗘𝗠 𝗕𝗬 𝗗𝗘𝗦𝗜𝗚𝗡 2025 May 8, 2025 | South San Francisco        𝗢𝗥𝗚𝗔𝗡𝗜𝗭𝗘𝗥𝗦 Zach Brill, Merck - Dan Marshall, Genentech - Essam Metwally, Merck - Naomi Rajapaksa, Septerna - David Thompson, Chemical Computing Group - Raul Alvarez, Chemical Computing Group         𝗣𝗥𝗘𝗟𝗜𝗠𝗜𝗡𝗔𝗥𝗬 𝗔𝗚𝗘𝗡𝗗𝗔 THURSDAY, May 8 - Pre-symposium Workshops 08:15 Morning Coffee / Registration (check-in/badge pick-up) 09:00 3𝗗 𝗦𝘁𝗿𝘂𝗰𝘁𝘂𝗿𝗲-𝗯𝗮𝘀𝗲𝗱 𝗗𝗿𝘂𝗴 𝗗𝗲𝘀𝗶𝗴𝗻 𝗮𝗻𝗱 𝗩𝗶𝗿𝘁𝘂𝗮𝗹 𝗦𝗰𝗿𝗲𝗲𝗻𝗶𝗻𝗴 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 10:30 Morning Break 11:00 2𝗗 𝗖𝗼𝗺𝗯𝗶𝗻𝗮𝘁𝗼𝗿𝗶𝗮𝗹 𝗟𝗶𝗯𝗿𝗮𝗿𝘆 𝗗𝗲𝘀𝗶𝗴𝗻 𝗮𝗻𝗱 𝗦𝗔𝗥 𝗔𝗻𝗮𝗹𝘆𝘀𝗶𝘀 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 THURSDAY, May 8 - Scientific Presentations 12:30 Registration (check-in/badge pick-up) 13:30 Opening Remarks 13:35 Scientific Presentations - Session 1 15:35 Afternoon Break  16:05 Scientific Presentations - Session 2 18:05 Closing Remarks 18:15 Social Reception    𝗩𝗘𝗡𝗨𝗘 Scientific presentations and social hour will take place at the Merck Auditorium, while the morning workshops will be held at the Embassy Suites. Both venues are located next door to each other in Oyster Point, South San Francisco. 𝗥𝗘𝗚𝗜𝗦𝗧𝗥𝗔𝗧𝗜𝗢𝗡 𝗙𝗘𝗘𝗦 There is no cost to attend. Registrations will be processed and accepted on a first-come, first-served basis. For registration and more details, visit: https://lnkd.in/ebbHhfB6 #DrugDesign #DrugDiscovery #CADD #SmallMolecule #SBDD #LBDD #FBDD #MedChem #CompChem

[WORKSHOP] Philly Area - Join us on March 6 at the Sheraton Valley Forge, 𝗞𝗶𝗻𝗴 𝗼𝗳 𝗣𝗿𝘂𝘀𝘀𝗶𝗮, for a free day of hands-on drug design workshops. The morning session will focus on 𝗦𝗺𝗮𝗹𝗹 𝗠𝗼𝗹𝗲𝗰𝘂𝗹𝗲 𝗩𝗶𝗿𝘁𝘂𝗮𝗹 𝗦𝗰𝗿𝗲𝗲𝗻𝗶𝗻𝗴, while the afternoon session will cover 𝗔𝗻𝘁𝗶𝗯𝗼𝗱𝘆 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗮𝗻𝗱 𝗣𝗿𝗼𝘁𝗲𝗶𝗻 𝗘𝗻𝗴𝗶𝗻𝗲𝗲𝗿𝗶𝗻𝗴. The event will wrap up with a social hour. Check out the agenda below and register soon - 𝘀𝗽𝗮𝗰𝗲 𝗶𝘀 𝗹𝗶𝗺𝗶𝘁𝗲𝗱! These interactive sessions are suitable for all experience levels. For more information and to register, visit: https://lnkd.in/esFwyYT6 𝗔𝗚𝗘𝗡𝗗𝗔 - March 6 - Sheraton Valley Forge, King of Prussia   08:30 Welcome Refreshments 09:00 𝗦𝗺𝗮𝗹𝗹 𝗠𝗼𝗹𝗲𝗰𝘂𝗹𝗲 𝗩𝗶𝗿𝘁𝘂𝗮𝗹 𝗦𝗰𝗿𝗲𝗲𝗻𝗶𝗻𝗴 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.   12:00 Lunch 13:30 𝗔𝗻𝘁𝗶𝗯𝗼𝗱𝘆 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗮𝗻𝗱 𝗣𝗿𝗼𝘁𝗲𝗶𝗻 𝗘𝗻𝗴𝗶𝗻𝗲𝗲𝗿𝗶𝗻𝗴 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. 16:30 Social Hour - - - - - - - - - - Attendance is free. Participants can register for individual sessions. Pre-registration is required as space is limited. Registrations will be processed on a first-come, first-served basis. #DrugDesign #DrugDiscovery #CADD #SmallMolecule #SBDD #VirtualScreening #Biologics #AntibodyModeling #ProteinEngineering #MedChem #CompChem #Biologics

[𝗦𝘆𝗺𝗽𝗼𝘀𝗶𝘂𝗺] The agenda for the online event, Biologics by Design Europe 2025, is now available! This 1-day symposium, scheduled for January 29, 2025, will focus on methods in early-stage biologics design. The morning will feature computational biologics and peptide design workshops, followed by scientific presentations in the afternoon. For abstracts and additional details, visit: https://bit.ly/3WdoCs8. We look forward to your participation! 𝗕𝗶𝗼𝗹𝗼𝗴𝗶𝗰𝘀 𝗯𝘆 𝗗𝗲𝘀𝗶𝗴𝗻 𝗘𝗨𝗥𝗢𝗣𝗘 2025 | Online | January 29, 2025 - - - - - - - - - - - - - - - - - - - 𝗣𝗥𝗢𝗚𝗥𝗔𝗠 - all times Central European Time 10:00 Workshop: 𝗣𝗲𝗽𝘁𝗶𝗱𝗲 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴, 𝗖𝗼𝗻𝗳𝗼𝗿𝗺𝗮𝘁𝗶𝗼𝗻𝗮𝗹 𝗦𝗲𝗮𝗿𝗰𝗵𝗶𝗻𝗴 𝗮𝗻𝗱 𝗗𝗼𝗰𝗸𝗶𝗻𝗴 (Structure preparation, Non-natural amino acids, Protein Design, Conformational searching, Distance restraints, Peptide-Protein docking, Interaction Fingerprints...) Purvi Gupta, Applications Scientist, CCG 11:15 Workshop: 𝗔𝗻𝘁𝗶𝗯𝗼𝗱𝘆 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗮𝗻𝗱 𝗣𝗿𝗼𝘁𝗲𝗶𝗻 𝗘𝗻𝗴𝗶𝗻𝗲𝗲𝗿𝗶𝗻𝗴 (Protein Engineering, Protein Properties, Developability, Hot Spot Analysis, Antibody Modeling, Humanization, Molecular Surfaces...) Purvi Gupta, Applications Scientist, CCG 13:30 Opening Remarks - Markus Kossner, CCG CHAIR: Dilyana Dimova, Sanofi 13:35 “Antibody Structure and Dynamics in Solution” 𝗞𝗹𝗮𝘂𝘀 𝗟𝗶𝗲𝗱𝗹, Professor of Theoretical Chemistry, 𝗨𝗻𝗶𝘃𝗲𝗿𝘀𝗶𝘁𝘆 𝗼𝗳 𝗜𝗻𝗻𝘀𝗯𝗿𝘂𝗰𝗸 14:05 “Benchmarking Peptides Folding with accelerated MD: Insights from Combining Different Force Fields and Solvation Models” 𝗖𝗿𝗲𝘀𝗰𝗲𝗻𝘇𝗼 𝗖𝗼𝗽𝗽𝗮, Computational Scientist, 𝗣𝗼𝗹𝗶𝗰𝗹𝗶𝗻𝗶𝗰𝗼 𝗨𝗻𝗶𝘃𝗲𝗿𝘀𝗶𝘁𝗮𝗿𝗶𝗼 𝗔𝗴𝗼𝘀𝘁𝗶𝗻𝗼 𝗚𝗲𝗺𝗲𝗹𝗹𝗶 14:35 “Mega-scale in silico benchmark of de novo design tools for protein therapeutics” 𝗗𝗮𝗻𝗶𝗲𝗹𝗲 𝗚𝗿𝗮𝗻𝗮𝘁𝗮, Principal Modelling Scientist, 𝗡𝗼𝘃𝗼 𝗡𝗼𝗿𝗱𝗶𝘀𝗸 15:05 “Applying Pharmacophores to Protein-Protein Interactions” 𝗖𝗵𝗿𝗶𝘀 𝗪𝗶𝗹𝗹𝗶𝗮𝗺𝘀, Principal Scientist, 𝗖𝗖𝗚 15:35 Afternoon Break CHAIR: Wolfgang Große, CureVac 15:45 “DoRIAT: Interpreting Ensemble-Based Docking of TCRs to Accurately Predict Bound Structure” 𝗧𝗼𝗺 𝗗𝗶𝘅𝗼𝗻, Sr Computational Structural Biologist, 𝗘𝘁𝗰𝗲𝗺𝗯𝗹𝘆 𝗟𝘁𝗱. 16:15 Presentation TBA 𝗔𝗹𝗲𝘅𝗮𝗻𝗱𝗲𝗿 𝗞ö𝘁𝘁𝗲𝗿, Computational Scientist, 𝗦𝗮𝗻𝗼𝗳𝗶 16:45 “Predicting Antibody-Antigen Binding Affinity with Machine Learning” 𝗔𝗹𝗶𝘀𝘀𝗮 𝗛𝘂𝗺𝗺𝗲𝗿, Postdoctoral Associate, 𝗦𝘁𝗮𝗻𝗳𝗼𝗿𝗱 𝗨𝗻𝗶𝘃𝗲𝗿𝘀𝗶𝘁𝘆 17:15 “In silico Assessment and Optimization of Developability for Multispecifics and ADCs” 𝗔𝗻𝗱𝗿𝗲𝗮𝘀 𝗘𝘃𝗲𝗿𝘀, Associate Scientific Director, Antibody Discovery & Protein Engineering, 𝗠𝗲𝗿𝗰𝗸 𝗞𝗚𝗮𝗔 17:45 Closing Remarks - Markus Kossner, CCG - - - - - - - - - - - ORGANIZERS - - - - - - - - - - - Dilyana Dimova, Sanofi Wolfgang Große, CureVac Steve Maginn, CCG Raul Alvarez, CCG #DrugDiscovery #DrugDesign #Biologics #AntibodyModeling #ProteinEngineering #Peptides

While I take pleasure in knowing I helped plan this episode, I reckon you'll take more pleasure in *not* hearing my dulcet tones as our 'Executive Producer' (Alain Deschênes) finally steps up to the microphone (with actual questions no less) for the extraordinary R.J. Swett. Enjoy!