Chemical substructures in drug discovery.

The widespread use of HTS and combinatorial chemistry techniques has led to the generation of large amounts of pharmacological data, which, in turn, has catalyzed the development of computational methods designed to reduce the time and cost in identifying molecules suitable for pharmaceutical development. This review focuses on the use of substructure-based in silico techniques for lead discovery, an effective and increasingly popular approach for augmenting the chance of selecting drug-like compounds for preclinical and clinical development.