A novel comparative molecule/pseudo receptor interaction analysis

作者：Zhou Peng; Tong Jianbo; Tian Feifei; Li Zhiliang^*

来源：Chinese Science Bulletin, 2006, 51(15): 1824-1829.

DOI：10.1007/s11434-006-2038-8

• comparative molecule/pseudo receptor interaction analysis
• quantitative structure-activity relationship
• genetic algorithm
• steroid

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 R(2), cross-validated correlative coefficient Q(2) 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.

• 出版日期2006-8
• 单位山西大学; 重庆大学