Chemical Computing Group’s Post

[𝗣𝗢𝗗𝗖𝗔𝗦𝗧] 𝗖𝗵𝗲𝗰𝗸 𝗼𝘂𝘁 the next episode of our 𝗽𝗼𝗱𝗰𝗮𝘀𝘁, 𝗨𝗻𝗱𝗲𝗿 𝘁𝗵𝗲 𝗦𝘂𝗿𝗳𝗮𝗰𝗲! 𝗜𝗻 𝗲𝗽𝗶𝘀𝗼𝗱𝗲 7, 𝙊𝙣 𝘽𝙚𝙞𝙣𝙜 𝙏𝙝𝙚 𝙁𝙞𝙧𝙨𝙩 [𝙎𝙚𝙘𝙤𝙣𝙙?], we speak with crystallographer Eric Larson. As you’ll hear, Eric’s a little nervous about having his thoughts committed to ‘perpetuity.’ But, as you’ll also hear, he does a great job. As our first  second structural biologist on the show, he tells us about how he got into the field, the very real logistical challenges of working in industry, and his evocative description of what it feels like to peek ‘behind the veil’ and be the first on the planet to observe the structure of a previously unknown protein. It’s a magical episode  🪄🎩 This episode was recorded live in Montreal at our 2024 UGM 🥳 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 #Structuralbiology #Crystallography

[𝗔𝗡𝗡𝗢𝗨𝗡𝗖𝗘𝗠𝗘𝗡𝗧] 📢 We are pleased to announce the 2024 release of the Molecular Operating Environment (𝗠𝗢𝗘), our 𝗜𝗻𝘁𝗲𝗴𝗿𝗮𝘁𝗲𝗱 𝗖𝗼𝗺𝗽𝘂𝘁𝗲𝗿-𝗔𝗶𝗱𝗲𝗱 𝗠𝗼𝗹𝗲𝗰𝘂𝗹𝗮𝗿 𝗗𝗲𝘀𝗶𝗴𝗻 𝗣𝗹𝗮𝘁𝗳𝗼𝗿𝗺 for Biologics, Peptides and Small Molecules. New features in MOE 2024.06 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 Filters To request a trial version of MOE 2024.06 or for additional information, please contact [email protected] MOE is a leading drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in a single package. MOE scientific applications are used by medicinal chemists, biologists, crystallographers and computational chemists in pharmaceutical, biotechnology and academic research. A more detailed software overview is available at https://lnkd.in/gunNJHAM #DrugDiscovery #DrugDesign #CADD #CompChem #MedChem #Biologics

𝗩𝗶𝘀𝗶𝘁 𝗨𝘀! American Chemical Society (ACS) Denver Fall Meeting (Booth #1004), and attend our workshop on August 21 (3:30 pm | Room 109, Meeting Room Level) on 𝘚𝘵𝘳𝘶𝘤𝘵𝘶𝘳𝘦-𝘉𝘢𝘴𝘦𝘥 𝘋𝘳𝘶𝘨 𝘋𝘦𝘴𝘪𝘨𝘯: 𝘋𝘰𝘤𝘬𝘪𝘯𝘨, 𝘍𝘳𝘢𝘨𝘮𝘦𝘯𝘵 𝘙𝘦𝘱𝘭𝘢𝘤𝘦𝘮𝘦𝘯𝘵, 3𝘋 𝘝𝘪𝘳𝘵𝘶𝘢𝘭 𝘓𝘪𝘣𝘳𝘢𝘳𝘺 𝘌𝘯𝘶𝘮𝘦𝘳𝘢𝘵𝘪𝘰𝘯 𝘢𝘯𝘥 𝘗𝘳𝘰𝘵𝘦𝘪𝘯 𝘍𝘢𝘮𝘪𝘭𝘺 𝘈𝘯𝘢𝘭𝘺𝘴𝘪𝘴 | Register at https://bit.ly/3SOmhSA #ACSFall2024 𝗪𝗼𝗿𝗸𝘀𝗵𝗼𝗽: August 21, 2024 | 3:30 pm | Room 109, Meeting Room Level, Colorado Convention Center 𝗧𝗶𝘁𝗹𝗲: Structure-Based Drug Design: Docking, Fragment Replacement, 3D Virtual Library Enumeration and Protein Family Analysis 𝗧𝗼𝗽𝗶𝗰𝘀: Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints (PLIF) 𝗗𝗲𝘀𝗰𝗿𝗶𝗽𝘁𝗶𝗼𝗻: This workshop explores advanced Structure-Based Drug Design (SBDD) workflows for drug discovery projects, covering a broad range of topics from pharmacophore query generation to protein-ligand interaction fingerprints (PLIF). Participants will learn about the application of pharmacophores in protein-ligand docking, scaffold replacement, and R-group screening. Additionally, the workshop will present a method for querying a 3D project database, as well as techniques for generating and analyzing protein-ligand interaction fingerprints (PLIF). #compchem #medchem #drugdiscovery #drugdesign

[Symposium] On behalf of the Organizing Committee, we are excited to announce MedChem by Design Europe 2024. This is a 1-day symposium focusing on benefits of computer-aided ligand and structure-based drug design techniques for medicinal chemists (see below). The event is scheduled to take place on October 9, 2024, at the Hyperion Hotel, in Basel, Switzerland. The morning sessions will feature hands-on workshops, followed by scientific presentations in the afternoon. For more information, please visit https://bit.ly/3WM1oZB > CONFIRMED SPEAKERS TO DATE< “Presentation Title to Be Announced” Bernd Kuhn, Distinguished Scientist, CADD, F. Hoffmann-La Roche Ltd. “Nonclassical Zwitterions as a Design Principle to Reduce Lipophilicity without Impacting Permeability” Henrik Möbitz, Director (CADD, Global Discovery Chemistry), Novartis “Presentation Title to Be Announced” Vladas Oleinikovas, Director of Computational Chemistry, VantAI “Presentation Title to Be Announced” Anna Vulpetti, Associate Director, CADD / Global Chemistry, Novartis > PRELIMINARY AGENDA | October 09, 2024 < MORNING SESSIONS - Workshops - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 08:15 Morning Coffee / Registration (check-in/badge pick-up) 09:00 Small Molecule Docking (Protein-Ligand Interaction Analysis, Protein-Ligand Docking, Pharmacophore Modeling, High-throughput Docking, Template-Based Docking...) 10:30 Morning Break 11:00 Fragment-based Design: Scaffold Hopping, Fragment Growing and Bioisosteric Replacements (Scaffold Replacement, Ligand Growing, Bioisosteric Transformations, Pharmacophore Modeling...) 12:00 Lunch - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - AFTERNOON SESSIONS - 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 18:10 Social Reception > ORGANIZERS< Henrik Möbitz, Novartis Rainer Wilcken, Flare Therapeutics Steve Maginn, Chemical Computing Group Markus Kossner, Chemical Computing Group #MedChem #DrugDiscovery #DrugDesign

[𝗔𝗡𝗡𝗢𝗨𝗡𝗖𝗘𝗠𝗘𝗡𝗧] Chemical Computing Group and the American Chemical Society’s Division of Computers in Chemistry (ACS COMP), congratulate the 𝗔𝗖𝗦 𝗙𝗮𝗹𝗹 2024 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 𝗙𝗮𝗹𝗹 2024 𝗪𝗶𝗻𝗻𝗲𝗿𝘀 𝗠𝗼𝗻𝘁𝗴𝗼𝗺𝗲𝗿𝘆 𝗚𝗿𝗮𝘆; Ohio State University, Department of Chemistry and Biochemistry; John M. Herbert, mentor; “Using quantum mechanics to understand noncovalent interactions” 𝗗𝗮𝘃𝗶𝗱 𝗞𝗮𝘀𝘁𝗻𝗲𝗿; Massachusetts Institute of Technology, Department of Chemical Engineering; Heather Kulik, mentor; “Blueprints of C-H Bond Activation Across Iron-Containing High-Valent Metalloenzymes” 𝗝𝗼𝗿𝗱𝘆 𝗛𝗼𝗺𝗶𝗻𝗴 𝗟𝗮𝗺; University of Southern California, Department of Computational Biology and Bioinformatics; Vsevolod Katritch, mentor; “Anisotropic Vibrational Modes in Biomolecules with Millions of Atoms” 𝗫𝘂𝗲𝗻𝗮𝗻 𝗠𝗶; University of Illinois Urbana-Champaign, Center for Biophysics and Quantitative Biology; Diwakar Shukla, mentor; “Computational Characterization of Substrate Preferences of RiPP Biosynthetic Enzymes” 𝗘𝗿𝗻𝗲𝘀𝘁 𝗢𝗽𝗼𝗸𝘂; Auburn University, Department of Chemistry and Biochemistry; J. V. Ortiz, mentor; “Novel Electron-Propagator Methods for Computing Molecular Electron-Binding Energies and Dyson Orbital” #CompChem