期刊
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
卷 58, 期 5, 页码 2673-2684出版社
AMER CHEMICAL SOC
DOI: 10.1021/jf902639x
关键词
Screening rules; fungicide; insecticide; herbicide; descriptors
资金
- Ministry of Science and Technology of China [200303114400, 2006AA02Z339]
- National Natural Science Foundation of China [20572081]
- Ministry of Environmental Protection of China [200709046]
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.
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