Virtual screening with AutoDock: theory and practice

被引：499

作者：

Cosconati, Sandro ^{[2
]}

Forli, Stefano ^{[1
]}

Perryman, Alex L. ^{[1
]}

Harris, Rodney ^{[1
]}

Goodsell, David S. ^{[1
]}

Olson, Arthur J. ^{[1
]}

机构：

[1] Scripps Res Inst, Dept Mol Biol, La Jolla, CA 92037 USA

[2] Univ Naples Federico II, Dipartimento Chim Farmaceut & Tossicol, I-80131 Naples, Italy

来源：

EXPERT OPINION ON DRUG DISCOVERY | 2010年 / 5卷 / 06期

基金：

美国国家卫生研究院;

关键词：

AutoDock; computational docking; computer-aided drug design; virtual screening; PROTEIN-LIGAND DOCKING; AUTOMATED DOCKING; RECEPTOR FLEXIBILITY; FLEXIBLE LIGANDS; DRUG DISCOVERY; WILD-TYPE; KNOWLEDGEBASE; PREDICTION; INHIBITORS; SUCCESSES;

D O I：

10.1517/17460441.2010.484460

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Importance of the field: Virtual screening is a computer-based technique for identifying promising compounds to bind to a target molecule of known structure. Given the rapidly increasing number of protein and nucleic acid structures, virtual screening continues to grow as an effective method for the discovery of new inhibitors and drug molecules. Areas covered in this review: We describe virtual screening methods that are available in the AutoDock suite of programs and several of our successes in using AutoDock virtual screening in pharmaceutical lead discovery. What the reader will gain: A general overview of the challenges of virtual screening is presented, along with the tools available in the AutoDock suite of programs for addressing these challenges. Take home message: Virtual screening is an effective tool for the discovery of compounds for use as leads in drug discovery, and the free, open source program AutoDock is an effective tool for virtual screening.

引用

页码：597 / 607

页数：11

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