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)...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.展开更多
文摘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.
