Assessment of multiple binding modes in ligand-protein docking

被引：46

作者：

Källblad, P ^{[1
]}

Mancera, RL ^{[1
]}

Todorov, NP ^{[1
]}

机构：

[1] De Novo Pharmaceut, Cambridge CB4 9ZR, England

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2004年 / 47卷 / 13期

关键词：

D O I：

10.1021/jm0498147

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Computational ligand-protein docking is routinely used for binding mode prediction. We have quantified the effect of considering multiple docking solutions on the success rate of obtaining the crystallographic binding mode. By selection of a small set of representatives, the experimentally observed binding mode can be predicted with a higher probability after a ligand-protein docking simulation. The proportion of correctly predicted complexes improved from 69% to 87% when five distinct binding modes were considered.

引用

页码：3334 / 3337

页数：4

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