Predicting ligand binding energies.
Computer-aided drug design is a burgeoning discipline, in part, because of the fundamental role that molecular recognition plays in chemistry and biology, and partly due to the obvious commercial implications. This review focuses on methods rather than applications and a selection of novel techniques for predicting ligand binding energies that have recently emerged in the field, ranging from statistical analyses of highly reduced descriptions of ligands (with no information about the receptor) to statistical mechanical methods requiring atomic detailed knowledge of both ligand and receptor are presented.
Hirst
J D
JD
Department of Molecular Biology, TPC-6, Scripps Research Institute, La Jolla, CA 92037, USA. jhirst@scripps.edu