Integration of virtual and physical screening

High-throughput screening (HTS) represents the dominant technique for the identification of new lead compounds in current drug discovery. It consists of physical screening (PS) of large libraries of chemicals against one or more specific biological targets. Virtual screening (VS) is a strategy for in silico evaluation of chemical libraries for a given target, and can be integrated to focus the PS process. The present work addresses the integration of both PS and VS, respectively.

Section editors:Tudor Oprea – University of New Mexico School of Medicine, Albuquerque, USAAlex Tropsha – University of North Carolina, Chapel Hill, USA