Special Reviews

The Many Roles of Computation in Drug Discovery

Science  19 Mar 2004:
Vol. 303, Issue 5665, pp. 1813-1818
DOI: 10.1126/science.1096361

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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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