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Docking small-molecule ligands into active sites

1995; Elsevier BV; Volume: 6; Issue: 6 Linguagem: Inglês

10.1016/0958-1669(95)80107-3

1879-0429

Gareth Jones, Peter Willett,

Chemical Synthesis and Analysis

Docking involves the development of computer algorithms that evaluate the binding modes of putative ligands in receptor sites. The principal advances of the past year have been the development of new algorithmic approaches, several of which incorporate conformational flexibility, and the increased use of docking to identify leads in drug-discovery programmes.