An ant algorithm for the conformational analysis of flexible molecules

被引：11
|
作者：
Daeyaert, Frits [1 ]
De Jonge, Marc [1 ]
Koymans, Luc [1 ]
Vinkers, Maarten [1 ]
机构：
[1] Molmo Serv BVBA, B-2300 Turnhout, Belgium
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 2007年 / 28卷 / 05期
关键词：
conformational analysis; ant algorithm; optimization; continuous search spaces;
D O I：
10.1002/jcc.20595
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Originally, the ant system was developed for optimization in discrete search spaces such as the traveling salesman problem. We detail our adaptation of the algorithm to optimization in the continuous search space of conformational analysis. The parameters of the algorithm were tuned using a simple test molecule, undecane, and a drug molecule, imatinib. The algorithm is further tested on four more drug or drug-like molecules, on vitamin A and on alanine tetrapeptide. (C) 2007 Wiley Periodicals, Inc.
引用
收藏
页码：890 / 898
页数：9
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