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学科主题: 计算机化学与化学信息学
题名: 一种新的De Novo 生物活性分子设计方法
其他题名: A new method for De Novo Bio-active molecular design
作者: 陈海峰 ; 谷研 ; 董喜成 ; 荔建锋 ; 张世相 ; 袁身刚 ; 陈敏伯 ; 郑崇直
通讯作者: 袁身刚
刊名: 化学学报
发表日期: 2000-01-01T00:00:00Z
卷: 58, 期:9, 页:1168-1172
部门归属: 中国科学院上海有机化学研究所计算机化学与化学信息研究室
摘要: 由药效团进行虚拟活性结构生成与3D—QSAR模型相结合,筛选出有前途的结构多样性的化合物,并从中寻找活性先导化合物,是一种新的分子设计方法.采用这种方法对抗小麦赤MEI霉病类含氟农药进行了研究,共生成了53个虚拟活性结构.通过3D—QSAR模型筛选出其中10个活性较高的结构,在活性最高的化合物基础上进行了结构修饰,得到了活性更高且毒性较低的理想化合物.研究结果表明这种方法能突破原模型化合物结构模式的局限,可以找到结构新颖的活性先导化合物,是一种非常有前途的分子设计方法,而且具有较高的筛选效率.
英文摘要: Abstract. A new lie Now method for bio - active molecular design is presented, which combines virtual bio - active stnzctuml generation with 3D - QSAR study. This method could generate a lot of highly diverse molecules and find bio active lead compounds. The method is illustrated through a study on a set of fluorine - containing pesticides for anti - gibberella. With the constraints of the pharmacophore obtained by DISCO, 53 virtual bio- active structures were generated, and their anti - gibberella activities were predicted by COMFA. The 10 mint active compounds were selected and screened by 3D - QSAR. The first one was investigated in depth by modiffrg and simplifring its structure. The results showed that the method was a feasible means for bio- active molecular design. It had high screen efficiency.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20551
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
陈海峰,谷研,董喜成,等. 一种新的De Novo 生物活性分子设计方法[J]. 化学学报,2000,58(9):1168-1172.
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