Quantitative Structure Activity Relationship Studies of Benzoxazinone Derivative Antithrombotic Drug Using New Three-dimensional Structure Descriptors  

作　　者：仝建波 李云飞 刘淑玲 孟元亮 

机构地区：[1]Key Laboratory of Auxiliary Chemistry & Technology for Chemical Industry,Ministry of Education,Shaanxi University of Science & Technology [2]College of Chemistry & Chemical Engineering,Shaanxi University of Science & Technology

出　　处：《Chinese Journal of Structural Chemistry》2010年第12期1893-1899,共7页结构化学（英文）

基　　金：supported by the Natural Science Foundation of Shaanxi Province (2009JQ2005);Foundation of Educational Commission of Shaanxi Province (09JK358) ;Graduate Innovation Fund of Shaanxi University of Science and Technology

摘　　要：A novel three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） was used to describe the chemical structures of 23 benzoxazinone derivatives as antithrombotic drugs.Here a quantitative structure activity relationship（QSAR） model was built by partial least-squares（PLS） regression.The estimation stability and prediction ability of the model were strictly analyzed by both internal and external validations.The correlation coefficients of established PLS model,leave-one-out（LOO） cross-validation,and predicted values versus experimental ones of external samples were R2=0.899,RCV2=0.854 and Qext2=0.868,respectively.These values indicated that the built PLS model had both favorable estimation stability and good prediction capabilities.Furthermore,the satisfactory results showed that 3D-HoVAIF could preferably express the information related to the biological activity of benzoxazinone derivatives.A novel three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） was used to describe the chemical structures of 23 benzoxazinone derivatives as antithrombotic drugs.Here a quantitative structure activity relationship（QSAR） model was built by partial least-squares（PLS） regression.The estimation stability and prediction ability of the model were strictly analyzed by both internal and external validations.The correlation coefficients of established PLS model,leave-one-out（LOO） cross-validation,and predicted values versus experimental ones of external samples were R2=0.899,RCV2=0.854 and Qext2=0.868,respectively.These values indicated that the built PLS model had both favorable estimation stability and good prediction capabilities.Furthermore,the satisfactory results showed that 3D-HoVAIF could preferably express the information related to the biological activity of benzoxazinone derivatives.

关 键 词：benzoxazinone derivatives antithrombotic drug three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） quantitative structure-activity relationship（QSAR） 

分 类 号：TQ460.1[化学工程—制药化工] R91[医药卫生—药学]