Chemical Biology

Compound Collection Evolution: Augmentation and design informatics

• SJ

  Stephen Johnson, PhD

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

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.