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

页码：302 / 307

页数：6

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