Computer-Aided Design of Thrombin Inhibitors
Amedeo Caflisch, Rudolf Wälchli, Claus Ehrhardt · Physiology · 1998
Computer-aided ligand design is an active, challenging, and multidisciplinary research field that blends knowledge of biochemistry, physics, and computer sciences. Whenever it is possible to experimentally determine or to model the three-dimensional structure of a pharmacologically relevant enzyme or receptor, computational approaches can be used to design specific high-affinity ligands. This article describes methods, applications, and perspectives of computer-assisted ligand design.