| 3 D-QSAR Analysis of Agonists of nAChRs： Epibatidine Analogues |
| |
| 作者姓名： | HuaBeiZHANG ChunPingLIU |
| |
| 作者单位： | DepartmentofChemistry,BeijingNormalUniversity,Beijing100875 |
| |
| 摘 要： | A 3 D-QSAR about nAChRs agonists epibatidine analogues was performed using theCoMFA and CoMSIA. The correlation coefficients were R2cv = 0.546, R2cv = 0.907 in CoMFA andR2cv = 0.655, R2,~ = 0.962 in CoMSIA of the final model. The prediction using the final models tothe test set was r2 = 0.675 in CoMFA and r2 = 0.462 in CoMSIA. This model will be useful in thedesign of novel compounds with high affinity.
|
| 关 键 词： | 3D-构效关系 CoMFA CoMSIA 相关系数 激动剂 二乙基溴乙酰胺烟碱乙酰胆碱受体 |
3 D-QSAR Analysis of Agonists of nAChRs:Epibatidine Analogues |
| |
| HuaBeiZHANG ChunPingLIU.3 D-QSAR Analysis of Agonists of nAChRs:Epibatidine Analogues[J].Chinese Chemical Letters,2004,15(11):1380-1382. |
| |
| Authors: | Hua Bei ZHANG Chun Ping LIU |
| |
| Institution: | Hua Bei ZHANG*,Chun Ping LIU Department of Chemistry,Beijing Normal University,Beijing 100875 |
| |
| Abstract: | 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. |
| |
| Keywords: | D - QSAR CoMFA CoMSIA nAChRs agonists |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
