摘要
介绍了ＭｏｎｔｅＣａｒｌｏ法和遗传算法两种柔性构象检索方法，并对４种药效团进行了柔性构象检索，经过对比发现遗传算法可以在比较合理的时间内得得到较多的命中结构，比ＭｏｎｔｅＣａｒｌｏ法更适用于柔性构象检索。
Two conformationally flexible searching methods,Monte Carlo and genetic algorithm,are introduced in this paper. Their performance was tested by four pharmacophores searching against a 25 000 3D structural database. The result showed that genetic algorithm can get more hit structures in a reasonable time than Monte Carlo does. It is concluded that genetic algorithm is more relevant method for 3D conformationally flexible searching.
出处
《计算机与应用化学》
CAS
CSCD
1999年第2期101-104,110,共5页
Computers and Applied Chemistry
基金
国家"九五"攻差项目
国家自然科学基金
中法先进研究计划
关键词
柔性构象检索
三维分子结构
分子结构
检索
Conformationally flexible searching, Monte Carlo, Genetic algorithm
