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Science 303 (5665): 1813-1818

Copyright © 2004 by the American Association for the Advancement of Science

The Many Roles of Computation in Drug Discovery

William L. Jorgensen

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.

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

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

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