Nonlinear quantitative structure-activity relationship of amide mosquito repelle nt
Liang Jinghu · Nongyaoxue xuebao · 2014
Quantitative structure-activity relationship( QSAR) model of mosquito repellent plays an important role in the synthesis of new mosquito repellent and interpretation on the mechanism of repellent. In this study,40 amides w ere evaluated and effective protection time w as used as the indicator of their activities in Aedes aegypti. For each compound,1 773 molecular descriptors w ere obtained using PCLIENT( http: ∥ w w w. vcclab. org / lab / pclient / start. html). Finally,8 descriptors w ere obtained after screening using binary matrix shuffling filter( BM SF) and w orst descriptor elimination multi-round( WDEM). High-precision nonlinear QSAR model( F = 8 465,R2= 0. 999 6)w as built based on Support Vector Regression( SVR). SVR interpretability system analysis show ed that there w as an obvious nonlinear relationship betw een retained molecular descriptors and the activity of amide mosquito repellent. Topological polar molecular surface area( TPSA( Tot)) w as the most important molecular descriptors for mosquito repellent,the smaller the value,the higher the activity.Electronegativity significantly influenced repellent activity,the strength of its value,the higher the activity.