Special Reviews

The Many Roles of Computation in Drug Discovery

See allHide authors and affiliations

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

You are currently viewing the abstract.

View Full Text


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.

View Full Text