Three-dimensional compound comparison methods and their application in drug discovery.
Three-dimensional compound comparison methods and their application in drug discovery.
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DOI：
10.3390/molecules200712841
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发表时间：
2015-07-16
期刊：
影响因子：
--
通讯作者：
Kihara D
中科院分区：
文献类型：
--
作者：
Shin WH;Zhu X;Bures MG;Kihara D
Virtual screening has been widely used in the drug discovery process. Ligand-based virtual screening (LBVS) methods compare a library of compounds with a known active ligand. Two notable advantages of LBVS methods are that they do not require structural information of a target receptor and that they are faster than structure-based methods. LBVS methods can be classified based on the complexity of ligand structure information utilized: one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D). Unlike 1D and 2D methods, 3D methods can have enhanced performance since they treat the conformational flexibility of compounds. In this paper, a number of 3D methods will be reviewed. In addition, four representative 3D methods were benchmarked to understand their performance in virtual screening. Specifically, we tested overall performance in key aspects including the ability to find dissimilar active compounds, and computational speed.
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DOI：
10.1021/ci010132r
发表时间：
2002-11-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Durant, JL;Leland, BA;Nourse, JG
通讯作者：
Nourse, JG
影响因子：
6.1
作者：
CONNOLLY, ML
通讯作者：
CONNOLLY, ML
影响因子：
5.6
作者：
Hu B;Zhu X;Monroe L;Bures MG;Kihara D
通讯作者：
Kihara D
影响因子：
5.6
作者：
Hawkins, Paul C. D.;Nicholls, Anthony
通讯作者：
Nicholls, Anthony
影响因子：
7.3
作者：
GOODFORD, PJ
通讯作者：
GOODFORD, PJ