Docking into knowledge-based potential fields: A comparative evaluation of DrugScore

被引：77

作者：

Sotriffer, CA ^{[1
]}

Gohlke, H ^{[1
]}

Klebe, G ^{[1
]}

机构：

[1] Univ Marburg, Dept Pharmaceut Chem, D-35032 Marburg, Germany

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2002年 / 45卷 / 10期

关键词：

D O I：

10.1021/jm025507u

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A new application of DrugScore is reported in which the knowledge-based pair potentials serve as objective function in docking optimizations. The Lamarckian genetic algorithm of AutoDock is used to search for favorable ligand binding modes guided by DrugScore grids as representations of the protein binding site. The approach is found to be successful in many cases where DrugScore-based re-ranking of already docked ligand conformations does not yield satisfactory results. Compared to the AutoDock scoring function, DrugScore yields slightly superior results in flexible docking.

引用

页码：1967 / 1970

页数：4

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