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学科主题: 计算机化学与化学信息学
题名: 含氟新农药的构效关系研究 II. 三维定量构效关系分析
其他题名: SAR/QSAR study of fluorine - containing pesticides. II. Analysis by classical QSAR methods
作者: 袁琼 ; 袁身刚 ; 柴鸽庆 ; 张世相 ; 郑崇直
通讯作者: 袁身刚
刊名: 化学学报
发表日期: 1999-01-01
卷: 57, 页:108-116
收录类别: SCI
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; 中国科学院上海有机化学研究所
摘要: 为了能更深入地认识含氟新化合物作为农药的生物活性和其结构间的关系, 建立有意义的药物-受体作用模型, 寻找同类化合物的药效团, 对合成的含氟化合物在经典QSAR方法研究的基础上, 又进一步运用DISCO, CoMFA 和Leapfrom 方法研究了它们的三维构效关系。 首先根据化学结构, 将分子进行了分类, 然后再分别进行CoMFA计算, 根据第I类分子的CoMFA结果, 我们进行了含氟化合物的全新设计, 根据各类中较好的构效关系模型, 我们进行了分子的改造, 预测了它们的活性。
英文摘要: In order to better understand the dependence of bioactivities on the structures of the fluorine containing new pesticidal compounds and to build up significant structure-bioactivity models, the relationships between the structures and two differenk kinds of bioactivites of 33 fluorine-containing compounds have been investigated by classical QSAR methods. The obtained bioactive model for cucumber disease has a good capability for the explanation and prediction. Based on this model some new active structures were desiugned. However, no significant model was obtained for the bioactive data of water-melon disease. This work resulted in a typical QSAR studying scheme in which the cluster analysis is appklied, followed by the multivariate statistical methods for a deeper investigation.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20517
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:
袁琼,袁身刚,柴鸽庆,等. 含氟新农药的构效关系研究 II. 三维定量构效关系分析[J]. 化学学报,1999,57:108-116.
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