Screening Rules for Leads of Fungicides, Herbicides, and Insecticides

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• 作者：Bin Liu ; Fucheng Zhu ; Ying Huang ; Yuhui Wang ; Fei Yu ; Botao Fan ; Jianhua Yao
• 刊名：Journal of Agricultural and Food Chemistry
• 出版年：2010
• 出版时间：March 10, 2010
• 年：2010
• 卷：58
• 期：5
• 页码：2673-2684
• 全文大小：772K
• 年卷期：v.58,no.5(March 10, 2010)
• ISSN：1520-5118

文摘

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−Smirnov 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.