How Good Are State-of-the-Art Docking Tools in Predicting Ligand Binding Modes in Protein-Protein Interfaces?

被引：28

作者：

Krueger, Dennis M. ^{[1
]}

Jessen, Gisela ^{[1
]}

Gohlke, Holger ^{[1
]}

机构：

[1] Univ Dusseldorf, Inst Pharmaceut & Med Chem, Dept Math & Nat Sci, D-40225 Dusseldorf, Germany

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2012年 / 52卷 / 11期

关键词：

SCORING FUNCTION; ACCURATE; DETERMINANTS;

D O I：

10.1021/ci3003599

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Protein-protein interfaces (PPIs) are an important class of drug-targets. We report on the first large-scale validation study on docking into PPIs. DrugScore-adapted AutoDock3 and Glide showed good success rates with a moderate drop-off, compared to docking to "classical targets". An analysis of the binding energetics in a PPI allows identifying those interfaces that are amenable for docking. The results are important for deciding if structure based design approaches can be applied to a particular PPI.

引用

页码：2807 / 2811

页数：5

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