The Many Roles of Computation in Drug Discovery

作者：William L. Jorgensen · 发表于：Science · 年份：2004 · DOI：10.1126/science.1096361 · 被引用次数：1580 · 研究领域：Computational Drug Discovery Methods、Click Chemistry and Applications、Monoclonal and Polyclonal Antibodies Research

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.