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论文类型：期刊论文

发表时间：2014-01-01

发表刊物：BULGARIAN CHEMICAL COMMUNICATIONS

收录刊物：SCIE、Scopus

卷号：46

期号：4

页面范围：896-902

ISSN号：0324-1130

关键字：Agrotis segetum pheromone; molecular parameter; multiple linear regression; QSAR

摘要：Quantitative information on bioactive biological pheromone analogs from the turnip moth Agrotis segetum was studied, and the best prediction model was determined. The data set contained 45 organic molecules, of which 35 chemical compounds were selected as test set, and the other 10 were selected as the training set to build a quantitative structure activity relationship model. For each analog, 150 molecular parameters were calculated, and multiple linear regression analysis was used to build the best model (used in the training and test sets, with correlation coefficients of R-2 = 0.898 and 0.869, respectively). The linear relationship between biological activity and logP was also tested (R-2 = 0.245). Our results can serve as a reference for the quantitative prediction of pheromone activity and for the design of a new pesticide.