BAGIM is an active community of Boston area scientists bringing together people from diverse fields of modeling and informatics to impact life and health sciences. BAGIM strives to create a forum for great scientific discussions covering a wide range of topics including data management, visualization, computational chemistry, drug discovery, protein structure, molecular modeling, structure-based drug design, data mining, software tools, and the sharing of goals and experiences. Our community is made up of participants from academia, government, and industry whose goal is to engage in the discussion of science involving a synthesis of theory and technology. Discussions sponsored by BAGIM are targeted to the needs and interests of informatics scientists, computational chemists, medicinal chemists, and statisticians. BAGIM also provides opportunities for networking within these disciplines as well as an arena for the dissemination of information of specific interest to the membership.

Friday, January 25, 2019

BAGIM Event: Michael Hoemann

Please join us on Feb 28th at 6pm at Le Meridien for a talk entitled:

Design at AbbVie in the 21 st Century
Michael Hoemann
in collaboration with: Maria Argiriadi, Eric Breinlinger, Kevin Cusack, Jeremy Edmunds and Michael Friedman

This talk will cover the various computational tools that we use at AbbVie at all stages of small molecule drug design. In particular, methods for the analysis of large numbers of virtual compounds through docking (i.e. Glide, Gold etc), clustering (i.e. tSNE), similarity analysis (i.e. Rocs Overlay™ and Cresset Torch™) and sorting through fingerprints (i.e. SIFT) of ligand-protein interactions will be discussed. In addition, it is recognized that protein-ligand complexes are not static solid state structures, but are dynamic and fluid. Therefore, this talk will talk about some of the early work we have been doing at AbbVie to utilize dynamic simulations (MM-GBSA, Desmond MD, MetaDynamics and FEP+) to prioritize compounds for synthesis. These tools when combined together can provide validated workflows to improve the efficiency of small molecule drug discovery.