Pharmacophore inference and its application to computational drug discovery

Pharmacophores are fundamental tools in the process of rational drug discovery. Pharmacophores are associated with binding sites of proteins and characterize the arrangement of chemical and physical features that govern the modes of interactions of different ligands within the binding sites. Methods designed to infer pharmacophores computationally have been successfully applied in drug discovery pipelines. Virtual high‐throughput screening (HTS), lead optimization, and de novo drug design are just a few areas in which pharmacophores are actively used. This review surveys different computational methods to elucidate pharmacophores and discuss their utilization in drug discovery applications. Drug Dev Res 72: 17–25, 2011. © 2010 Wiley‐Liss, Inc.