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Review
. 2004 Mar 19;303(5665):1813-8.
doi: 10.1126/science.1096361.

The many roles of computation in drug discovery

William L Jorgensen  1
Affiliations
Review

The many roles of computation in drug discovery

William L Jorgensen. Science. .

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.

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