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Original Articles

含氟新农药的构效关系研究: I. 经典QSAR分析

袁琼;袁身刚;柴鸽庆;张世相;郑崇直   

  1. 中国科学院上海有机化学研究所.上海(200032);中国科学院计算机化学开放实 验室.上海(200032)
  • 发布日期:1999-01-15

SAR/QSAR study of fluorine-containing pesticides: I. Analysis by classical QSAR methods

Yuan Qiong;Yuan Shengang;Chai Geqing;Zhang Shixiang;Zheng Chongzhi   

  1. Shanghai Inst Organ Chem., CAS.Shanghai(200032);Lab of Comp Chem, CAS.Shanghai(200032)
  • Published:1999-01-15

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 different kinds of bioactivities 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 designed. 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 applied, followed by the multivariate statistical methods for a deeper investigation.

Key words: ORGANOFLUORINE INSECTICIDES, PESTICIDES, BIOLOGICAL ACTIVITY, STRUCTURE AND PROPERTY CORRELATION, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP, CHEMICAL STRUCTURE

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