title: Computational drug discovery.
abstract: Computational drug discovery is an effective strategy for accelerating and economizing drug discovery and development process. Because of the dramatic increase in the availability of biological macromolecule and small molecule information, the applicability of computational drug discovery has been extended and broadly applied to nearly every stage in the drug discovery and development workflow, including target identification and validation, lead discovery and optimization and preclinical tests. Over the past decades, computational drug discovery methods such as molecular docking, pharmacophore modeling and mapping, de novo design, molecular similarity calculation and sequence-based virtual screening have been greatly improved. In this review, we present an overview of these important computational methods, platforms and successful applications in this field.
authors.affiliation: Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, China.
authors.forename: Si-Sheng
authors.initials: SS
authors.lastname: Ou-Yang
authors.forename: Jun-Yan
authors.initials: JY
authors.lastname: Lu
authors.forename: Xiang-Qian
authors.initials: XQ
authors.lastname: Kong
authors.forename: Zhong-Jie
authors.initials: ZJ
authors.lastname: Liang
authors.forename: Cheng
authors.initials: C
authors.lastname: Luo
authors.forename: Hualiang
authors.initials: H
authors.lastname: Jiang
mesh_terms: D000818:Animals; D019295:Computational Biology / Q000379:methods; D017076:Computer-Aided Design; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D008958:Models, Molecular; D062105:Molecular Docking Simulation / Q000379:methods