化学结构二维子结构检索的开发

被引:6
作者
刘冰
周家驹
机构
[1] 中国科学院过程工程研究所
[2] 中国科学院过程工程研究所 北京
[3] 北京
关键词
二维子结构检索; 子结构匹配; VF算法; 面向对象;
D O I
暂无
中图分类号
O6-39 [电子计算机在化学中的应用];
学科分类号
0703 ;
摘要
将图形通用匹配VF算法应用到化学结构子结构检索中,用面向对象的方法,实现了化学结构数据库中二维子结构检索功能,程序各模块之间相互独立、可移植性强、健壮性好,通过与3DFS比较,结果正确,适于处理大型化学结构数据库,现己应用于中药数据库系统药物先导化合物的发现。
引用
收藏
页码:376 / 380
页数:5
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