A novel comparative molecule/pseudo receptor interaction analysis  

作　　者：ZHOU Peng TONG Jianbo TIAN Feifei LI Zhiliang 

机构地区：[1]College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China [2]Key Laboratory of Biomedical Engineering of Ministry of Education, Chongqing 400044, China [3]College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, China

出　　处：《Chinese Science Bulletin》2006年第15期1824-1829,共6页

摘　　要：Comparative molecule/pseudo receptor interaction analysis (CoMPIA) is developed as a novel 3D-QSAR method by adding postulated pseudo receptor and GA-optimized probe into com- parative molecular field analysis (CoMFA). CoMPIA is used to find the pseudo receptor mode by opti- mizing probe distributions and to establish the opti- mal model of high qualities and good interpretations. Correlative coefficient R2, cross-validated correlative coefficient Q2 and root mean square error RMSEP of the resulting model are 0.940, 0.868 and 0.502, re- spectively by applying CoMPIA to quantitative struc- ture-activity relationship (QSAR) of 31 classical ster- oids.Comparative molecule/pseudo receptor interaction analysis （CoMPIA） is developed as a novel 3D-QSAR method by adding postulated pseudo receptor and GA-optimized probe into comparative molecular field analysis （CoMFA）. CoMPIA is used to find the pseudo receptor mode by optimizing probe distributions and to establish the optimal model of high qualities and good interpretations. Correlative coefficient R2, cross-validated correlative coefficient Q2 and root mean square error RMSEP of the resulting model are 0.940, 0.868 and 0.502, respectively by applying CoMPIA to quantitative structure-activity relationship （QSAR） of 31 classical steroids.

关 键 词：CoMPIA 3D-QSAR COMFA 分析化学 

分 类 号：O65[理学—分析化学]