Chemical Biology

Compound Collection Evolution: Augmentation and design informatics

Wednesday, February 7
9:30 AM - 10:00 AM
Location: 8

The composition of the screening collection plays an important role in the identification of initial starting compounds for medicinal chemistry campaigns. We will describe our approach to the selection, analysis, and augmentation of general and targeted screening collections for the purpose of hit identification. This includes a balanced view of representation, diversity, and physico-chemical properties, with a strong focus on chemical filters, to provide tractable initial hits for early lead identification. The development of specialty collections, such as a fragment screening deck, using this balanced approach will also be discussed. Finally, cheminformatics tools to simplify the analysis of clusters of compounds for the follow-up of initial hits will be presented.

Stephen Johnson

Sr. Principal Scientist, Molecular Structure & Design
Bristol Myers Squibb

Stephen currently leads both the Computer-Assisted Drug Design team focused on Immunology and Oncology and the Molecular Analytics team at Bristol-Myers Squibb. He has been at BMS for 16 years. He received his PhD. in Chemistry from the Pennsylvania State University with Professor Peter C. Jurs.

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