CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors
文献类型：期刊论文
| 作者 | Jiang, Yu-Ren1; Yang, Yan-Yan1; Chen, Yu-Ling1; Liang, Zhong-Jie2 |
| 刊名 | CURRENT COMPUTER-AIDED DRUG DESIGN
 |
| 出版日期 | 2013-09 |
| 卷号 | 9期号:3页码:385-395 |
| 关键词 | AChE inhibitors atom-fit alignment CoMFA CoMSIA database alignment HQSAR multi-fit alignment QSAR |
| ISSN号 | 1573-4099 |
| DOI | 10.2174/15734099113099990015 |
| 文献子类 | Article |
| 英文摘要 | A quantitative structure-activity relationship (QSAR) study has been carried out on acetylcholinesterase (AChE) inhibitors with comparative field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and hologram quantitative structure-activity relationship (HQSAR). In order to investigate the effect of alignment on modeling and find out the best alignment strategy, three different alignment rules were applied to generate CoMFA and CoMSIA models. Statistical results of the highly significant models (CoMFA q(2) = 0.748, r(2) =0.996, predicted r(2) =0.789; CoMSIA q(2) =0.755, r(2) =0.973, predicted r(2) = 0.706; HQSAR q(2) = 0.884, r(2) = 0.973, predicted r(2) = 0.734) reveal considerable predictive ability. Analysis of the contour maps of CoMFA and CoMSIA models and the atomic contribution maps of HQSAR model may contribute to develop novel and potential AChE inhibitors. |
| WOS关键词 | MOLECULAR-FIELD ANALYSIS ; ALZHEIMERS-DISEASE ; 3D QSAR ; GALANTAMINE ; DONEPEZIL ; RIVASTIGMINE ; DOCKING ; DESIGN ; DERIVATIVES ; ALIGNMENT |
| WOS研究方向 | Pharmacology & Pharmacy ; Computer Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000323931600009 |
| 出版者 | BENTHAM SCIENCE PUBL LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277481]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Jiang, Yu-Ren |
| 作者单位 | 1.Cent S Univ, Coll Chem & Chem Engn, Changsha 410083, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jiang, Yu-Ren,Yang, Yan-Yan,Chen, Yu-Ling,et al. CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors[J]. CURRENT COMPUTER-AIDED DRUG DESIGN,2013,9(3):385-395. |
| APA | Jiang, Yu-Ren,Yang, Yan-Yan,Chen, Yu-Ling,&Liang, Zhong-Jie.(2013).CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors.CURRENT COMPUTER-AIDED DRUG DESIGN,9(3),385-395. |
| MLA | Jiang, Yu-Ren,et al."CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors".CURRENT COMPUTER-AIDED DRUG DESIGN 9.3(2013):385-395. |
入库方式： OAI收割
来源：上海药物研究所
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