Comparison of stochastic optimization methods for receptor-ligand docking

被引：51

作者：

Merlitz, H ^{[1
]}

Wenzel, W ^{[1
]}

机构：

[1] Forschungszentrum Karlsruhe, Inst Nanotechnol, D-76021 Karlsruhe, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 362卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(02)01035-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We compare the efficiency of three stochastic optimization methods, simulated annealing, parallel tempering and stochastic tunneling to locate the global minima of complex and rugged potential energy surfaces arising from atomistic models for receptor-ligand docking. The stochastic tunneling method proves to be the most efficient generic approach for atomistic receptor-ligand docking in the rigid ligand - rigid receptor approximation. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：271 / 277

页数：7

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