摘要
以ALS抑制剂药效团模型为基础建立了提问结构,将药效团模型中的生物结构信息输入到多种小分子三维结构数据库中(NCI-3D和ACD-3D数据库),借助分子三维结构搜索软件(3DFS和ISIS/3D软件)和多种搜索方法(POW-ELL方法和遗传算法)分别搜寻出100多个符合特征结构信息的全新结构候选化合物。这些命中结构的分子特征信息为我们下一步进行分子设计,确定先导化合物结构明确了方向,并提供了重要依据。
Derived from the postulated ALS Inhibitors' pharmacophore model, the generalized function-based queries were defined and used for three-dimensional (3D) searching in two different 3D databases (NCI-3D and ACD-3D) . More than 100 novel structural hits were found by performing different 3 D searching program (3DFS and ISIS/3 D) and different conformational searching methods genetic al-gorithm and POWELL method. The novel structure hits provide a lot of structural information for designing and svnthesizing new...
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2002年第5期551-554,共4页
Computers and Applied Chemistry
基金
国家自然科学基金(29972030
29832050)
