3 D-QSAR Analysis of Agonists of nAChRs: Epibatidine Analogues  

作　　者：HuaBeiZHANG ChunPingLIU 

机构地区：[1]DepartmentofChemistry,BeijingNormalUniversity,Beijing100875

出　　处：《Chinese Chemical Letters》2004年第11期1380-1382,共3页中国化学快报（英文版）

摘　　要：A 3 D-QSAR about nAChRs agonists-epibatidine analogues was performed using the CoMFA and CoMSIA. The correlation coefficients were R2cv = 0.546, R2ncv = 0.907 in CoMFA and R2cv = 0.655, R2ncv = 0.962 in CoMSIA of the final model. The prediction using the final models to the test set was r2 = 0.675 in CoMFA and r2 = 0.462 in CoMSIA. This model will be useful in the design of novel compounds with high affinity.A 3 D-QSAR about nAChRs agonists-epibatidine analogues was performed using the CoMFA and CoMSIA. The correlation coefficients were R2cv = 0.546, R2ncv = 0.907 in CoMFA and R2cv = 0.655, R2ncv = 0.962 in CoMSIA of the final model. The prediction using the final models to the test set was r2 = 0.675 in CoMFA and r2 = 0.462 in CoMSIA. This model will be useful in the design of novel compounds with high affinity.

关 键 词：D - QSAR COMFA COMSIA NACHRS agonists. 

分 类 号：R971[医药卫生—药品]