Ligand-protein docking using a quantum stochastic tunneling optimization method

被引：22

作者：

Mancera, RL ^{[1
]}

Källblad, P ^{[1
]}

Todorov, NP ^{[1
]}

机构：

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

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2004年 / 25卷 / 06期

关键词：

molecular docking; flexible docking; drug design; quantum stochastic tunneling; EasyDock; protein-ligand data set; binding mode; ligand-protein interactions;

D O I：

10.1002/jcc.20022

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A novel hybrid optimization method called quantum stochastic tunneling has been recently introduced. Here, we report its implementation within a new docking program called EasyDock and a validation with the CCDC/Astex data set of ligand-protem complexes using the PLP score to represent the ligand-protein potential energy surface and ScreenScore to score the ligand-protein binding energies. When taking the top energy-ranked ligand binding mode pose, we were able to predict the correct crystallographic ligand binding mode in up to 75% of the cases. By using this novel optimization method run times for typical docking simulations are significantly shortened. (C) 2004 Wiley Periodicals, Inc.

引用

页码：858 / 864

页数：7

共 26 条

[1] Computational methods to predict binding free energy in ligand-receptor complexes [J].