A 3D-QSAR-Driven Approach to Binding Mode and Affinity Prediction

被引：35
|
作者：
Tosco, Paolo [1 ]
Balle, Thomas [2 ]
机构：
[1] Univ Turin, Dept Drug Sci & Technol, I-10125 Turin, Italy
[2] Univ Copenhagen, Dept Med Chem, Fac Pharmaceut Sci, DK-2100 Copenhagen, Denmark
来源：
JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2012年 / 52卷 / 02期
关键词：
LIGANDS; TOOL; MOLECULES; ALIGNMENT; PROTEINS; COMPASS; DESIGN; SHAPE;
D O I：
10.1021/ci200411s
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
A method for predicting the binding mode of a series of ligands is proposed. The procedure relies on three-dimensional quantitative structure activity relationships (3D-QSAR) and does not require structural knowledge of the binding site. Candidate alignments are automatically built and ranked according to a consensus scoring function. 3D-QSAR analysis based on the selected binding mode enables affinity prediction of new drug candidates having less than 10 rotatable bonds.
引用
收藏
页码：302 / 307
页数：6
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