April 9 - 11, 2001. Sheffield, UK, 2nd Joint Sheffield Conference on Chemoinformatics: Computational Tools for Lead Discovery

Better (combinatorial) screening through PhysChem

Robert S. DeWitte

Abstract

Expedient identification of hits from among combinatorial libraries can be aided by careful attention to the physical chemistry of compounds, mixtures and assay conditions. This talk will review applicable principles that relate physical chemistry to screening success by using Advanced Chemistry Development prediction algorithms (Solubility, LogP, pKa, LogD, Sigma) to improve compound pooling, library design (solubility, drug-like-ness and diversity), and screening conditions . ACD's batch software for physical chemistry prediction will be highlighted.