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Computer-aided design of thrombin inhibitors

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A. Caflisch; R. Wälchli; C. Ehrhardt

Journal: News Physiol. Sci.
Year: 1998
Volume: 13
Pages: 182-189
Type of Publication: Journal Article


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.