A comparative QSAR study on the estrogenic activities of persistent organic pollutants by PLS and SVM  

作　　者：Fei Li Jialin Liu Lulu Cao 

机构地区：[1]Key Laboratory of Coastal Environmental Processes and Ecological Remediation,Yantai Institute of Coastal Zone Research(YIC),Chinese Academy of Sciences(CAS),Shandong Provincial Key Laboratory of Coastal Environmental Processes,YICCAS,Yantai,Shandong,264003,PR China

出　　处：《Emerging Contaminants》2015年第1期8-13,共6页新兴污染物（英文）

基　　金：supported by the Strategic Priority Research Program of the Chinese Academy of Sciences(XDA11020405);the Key Research Program of the Chinese Academy of Sciences(Grant No.KZZD-EW-14).

摘　　要：Quantitative structure-activity relationships(QSARs)were determined using partial least square(PLS)and support vector machine(SVM).The predicted values by the final QSAR models were in good agreement with the corresponding experimental values.Chemical estrogenic activities are related to atomic properties(atomic Sanderson electronegativities,van der Waals volumes and polarizabilities).Comparison of the results obtained from two models,the SVM method exhibited better overall performances.Besides,three PLS models were constructed for some specific families based on their chemical structures.These predictive models should be useful to rapidly identify potential estrogenic endocrine disrupting chemicals.

关 键 词：Persistent organic pollutants(POPs) Estrogen receptor(ER) Quantitative structure activity relationship(QSAR) Partial least square(PLS) Support vector machine(SVM) 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]