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学科主题: 计算机化学与化学信息学
题名: Screening Rules for Leads of Fungicides, Herbicides, and Insecticides
其他题名: 杀菌剂、除草剂和杀虫剂先导筛选规则
作者: Liu B(刘斌) ; Zhu FC(朱福成) ; Huang Y(黄迎) ; Wang YH(王宇辉) ; Yu F(俞飞) ; Fan BT(范波涛) ; Yao JH(姚建华)
通讯作者: 姚建华
刊名: J. Agric. Food Chem.
发表日期: 2010
卷: 58, 期:5, 页:2673-2684
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所; 法国巴黎第七大学
英文摘要: To increase efficiency of finding leads in pesticide design, reasonable screening rules for leads of fungicide, herbicide, and insecticide, respectively, are desired. Previous works showed that "Rule 5" of Lipinski is not a suitable screening rule for leads of pesticide and proposed rules for leads of fungicide, insecticide, and herbicide, which were combined by logarithmic ratio of octanol-water partition coefficient (log P), number of hydrogen bond donors, molecular weight, number of hydrogen bond acceptors, polar surface area, carcinogenic toxicity, and mutagenic toxicity. Herein, three sets of screening rules for leads of fungicide, insecticide, and herbicide, respectively, are presented. Each set of screening rules involves seven descriptors, which were selected by Kolmogorov-Smimov test, ANOVA, Kruskal-Wallis test, and Pearson product-moment correlation, from more than 450 descriptors calculated by Codessa. Their accuracies are about 82, 83, and 89%, respectively.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000275087600010
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/23742
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:
Liu B,Zhu FC,Huang Y,et al. Screening Rules for Leads of Fungicides, Herbicides, and Insecticides[J]. J. Agric. Food Chem.,2010,58(5):2673-2684.
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