Genetic algorithms in conformational analysis

被引：45
|
作者：
Nair, N [1 ]
Goodman, JM [1 ]
机构：
[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
来源：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1998年 / 38卷 / 02期
关键词：
D O I：
10.1021/ci970433u
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A genetic algorithm-based method has been designed and shown to be effective for the conformation searching of unbranched alkanes. A measure of diversity is defined and used to investigate the best parameter settings. Except for very short alkanes, genetic algorithms are very much more effective than Monte Carlo searches. The procedure can be used for molecules other than unbranched alkanes, and PM-toxin A is used as an example for which the method works well.
引用
收藏
页码：317 / 320
页数：4
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