title: Screening rules for leads of fungicides, herbicides, and insecticides.
abstract: 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.
authors.affiliation: Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, China.
authors.forename: Bin
authors.initials: B
authors.lastname: Liu
authors.forename: Fucheng
authors.initials: F
authors.lastname: Zhu
authors.forename: Ying
authors.initials: Y
authors.lastname: Huang
authors.forename: Yuhui
authors.initials: Y
authors.lastname: Wang
authors.forename: Fei
authors.initials: F
authors.lastname: Yu
authors.forename: Botao
authors.initials: B
authors.lastname: Fan
authors.forename: Jianhua
authors.initials: J
authors.lastname: Yao
mesh_terms: D005659:Fungicides, Industrial / Q000737:chemistry / Q000494:pharmacology*; D006540:Herbicides / Q000737:chemistry / Q000494:pharmacology*; D006860:Hydrogen Bonding; D007306:Insecticides / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D005659:Fungicides, Industrial; D006540:Herbicides; D007306:Insecticides