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Science 19 March 2004:
Vol. 303. no. 5665, pp. 1813 - 1818
DOI: 10.1126/science.1096361
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Review

The Many Roles of Computation in Drug Discovery

William L. Jorgensen

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.

Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA.

E-mail: william.jorgensen{at}yale.edu

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Science. ISSN 0036-8075 (print), 1095-9203 (online)