期刊论文

中文

农药学学报

1008-7303

2014

16

6

644-650

10.3969/j.issn.1008-7303.2014.06.03

教育部博士点基金项目（20124320110002）；

本校为第一机构

驱蚊剂定量构效关系(QSAR)的研究对指导高效新驱蚊剂开发、阐明驱蚊剂的驱避机理有重要意义。以40种酰胺类化合物对埃及伊蚊Aedes aegypti的有效保护时间为驱避活性指标,借助PCLIENT(http:∥www.vcclab.org/lab/pclient/start.html)量子化学计算软件获得每个化合物的1 773个初始分子描述符,经二元矩阵重排过滤器、多轮末尾淘汰实施特征非线性筛选后,保留了8个物化意义明确的分子描述符,以支持向量回归SVR建立了高精度的非线性QSAR模型,F=8 465,R~2=0.999 6。SVR可解释性体系分析结果表明,保留分子描述符对酰胺类驱蚊剂的驱避活性的非线性关系明显。其中,拓扑极性分子表面积TPSA(Tot)对驱避活性影...

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 shuf...