QSAR prediction of antagonistic activity of PCBs towards human PXR by using heuristic method and best subset modeling

作     者：ZHANG YiMing YANG XuShu SUN Cheng WANG LianSheng 

作者机构：School of Basic Medical SciencesNanjing Medical UniversityNanjing 210029China School of PharmacyNanjing Medical UniversityNanjing 210029China State Key Laboratory of Pollution Control and Resources Reuse School of EnvironmentNanjing UniversityNanjing 210093China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2012年第55卷第7期

页      面：1459-1466页

核心收录：

学科分类：083001[工学-环境科学] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 08[工学] 

基　　金：supported by the Science and Technology Development Foundation Key Project of Nanjing Medical University (09NJMUZ16) Natural Science Research Project of Institution of Higher Education of Jiangsu Province (11KJB180006) 

主　　题：polychlorinated biphenyls (PCBs) human pregnane X receptor (hPXR) heuristic method best subset modeling method quantitative structure-activity relationship (QSAR) 

摘      要：Polychlorinated biphenyls(PCBs) can antagonize human pregnane X receptor(hPXR) *** chemicals could pose a serious threat to the reproductive and developmental ability of *** quantitative structure activity relationship(QSAR) provides a promising method for the estimation of PCBs antagonistic *** this investigation,a QSAR model was developed by using heuristic method and best subset modeling(r2 = 0.873,q2LOO=0.742).The built model was validated externally by splitting the original data set into training and prediction *** results of the model derived are as follows:r2 = 0.907,q2LOO=0.709,r2pred=0.676,suggesting developed QSAR model had good robustness and predictive *** applicability domain(AD) of the model was assessed by Williams *** antagonistic activity(?logKi) of 108 PCBs,which are unavailable by experiment at present,was predicted within the applicability domain of the *** critical structural features related to the activity of PCBs were identified.