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Sosei Heptares presents latest methodological advances in Computer-Aided Drug Design Capabilities for GPCR SBDD at leading Computational Chemistry and GPCR conferences

By Sosei Heptares Computational Chemistry Team | Oct 2, 2022

Brian Bender, Pierre Matricon and Chris de Graaf from the Sosei Heptares Computational Chemistry team have recently presented Sosei Heptares’ methodological advances in Computer-Aided Drug Design (CADD) capabilities for GPCR Structure-Based Drug Discovery (SBDD) at leading GPCR and Computational Chemistry conferences: 4GPCRnet International Symposium 2022, 23rd EuroQSAR meeting, and 2022 Computational Chemistry Gordon Research Conference (GRC).


Brian Bender gave a talk on “In Silico Hit Discovery for GPCRs Across Scale and Sector” at the 4GPCRnet International Symposium 2022, organised by four of the largest European networks focused on GPCR research including ERNEST, Adher’n Rise, SDF1423, and FOR2372. Brian presented advanced computational methods for hit identification with a focus on GPCR structure-based drug discovery, including large-scale docking for virtual GPCR ligand screening, showing work at Sosei Heptares as well as his previous work at the University of California, San Francisco.

Pierre Matricon gave a talk on ‘Opportunities and Challenges in GPCR SBDD: Finding the Sweet Spots’ at the 23rd EuroQSAR meeting. Pierre highlighted successful CADD method development and applications in Sosei Heptares’ GPCR SBDD programs as well as his previous work at Uppsala University. The presentation also included examples of ongoing scientific CADD technology collaborations between Sosei Heptares and the University of Cambridge (AI de novo molecule generation), the University of Perugia and Molecular Discovery (analysis of GPCR binding sites and importance of water networks in GPCR SBDD), and Pharmacelera (3D Ligand-Based Virtual Screening).

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Chris de Graaf presented "Structure-Based Drug Design Across the Diverse Orthosteric to Allosteric GPCRome" at the 2022 Computational Chemistry Gordon Research Conference (GRC). Chris presented new Sosei Heptares computational chemistry and cheminformatics/AI capabilities for GPCR CADD and SBDD. His presentations covered the application of physics-based Free Energy Perturbation (FEP) applications to guide Sosei Heptares’ SBDD programs targeting a variety of chemically different orthosteric and allosteric GPCR binding sites. In addition, Chris presented new cheminformatics approaches for GPCR hit identification, including Sosei Heptares proprietary chemogenomics-based library screening strategies and the development of novel reinforcement learning algorithms for generative Artificial Intelligence (AI) driven molecule design.