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Science. 2004 Mar 19;303(5665):1813-8.

The many roles of computation in drug discovery.

Author information

1
Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA. william.jorgensen@yale.edu

Abstract

An overview is given on the diverse uses of computational chemistry in drug discovery. Particular emphasis is placed on virtual screening, de novo design, evaluation of drug-likeness, and advanced methods for determining protein-ligand binding.

PMID:
15031495
DOI:
10.1126/science.1096361
[Indexed for MEDLINE]
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