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Science, Vol. 303, No. 5665. (19 March 2004), pp. 1813-1818, doi:10.1126/science.1096361 Key: citeulike:300086
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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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