Ensemble Docking in Drug Discovery

被引：312

作者：

Amaro, Rommie E. ^{[1
]}

Baudry, Jerome ^{[2
]}

Chodera, John ^{[3
]}

Demir, Ozlem ^{[1
]}

McCammon, J. Andrew ^{[1
]}

Miao, Yinglong ^{[4
]}

Smith, Jeremy C. ^{[5
,6
]}

机构：

[1] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA

[2] Univ Alabama, Huntsville, AL 35899 USA

[3] Univ Calif Berkeley, Berkeley, CA 94720 USA

[4] Univ Kansas, Dept Computat Biol & Mol Biosci, Lawrence, KS 66045 USA

[5] Oak Ridge Natl Lab, UT ORNL Ctr Mol Biophys, Oak Ridge, TN 37830 USA

[6] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN 37996 USA

来源：

BIOPHYSICAL JOURNAL | 2018年 / 114卷 / 10期

基金：

美国国家卫生研究院;

关键词：

ACCELERATED MOLECULAR-DYNAMICS; MARKOV STATE MODELS; RECEPTOR FLEXIBILITY; INDUCED FIT; PROTEIN; SIMULATION; INHIBITORS; DESIGN; SOFTWARE; POTENT;

D O I：

10.1016/j.bpj.2018.02.038

中图分类号：

Q6 [生物物理学];

学科分类号：

071011 ;

摘要：

Ensemble docking corresponds to the generation of an "ensemble'' of drug target conformations in computational structure-based drug discovery, often obtained by using molecular dynamics simulation, that is used in docking candidate ligands. This approach is now well established in the field of early-stage drug discovery. This review gives a historical account of the development of ensemble docking and discusses some pertinent methodological advances in conformational sampling.

引用

页码：2271 / 2278

页数：8

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