Comparison of three 3D-QSAR methods using a novel class of MURF inhibitors
文献类型：期刊论文
| 作者 | Kong, De-Xin; Zhu, Wei-Liang ; Wu, Da-Lei; Shen, Xu; Jiang, Hua-Liang
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| 刊名 | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2007-03 |
| 卷号 | 6期号:1页码:63-80 |
| 关键词 | CoMFA CoMSIA HQSAR antibacterial cell wall |
| ISSN号 | 0219-6336 |
| DOI | 10.1142/S0219633607002812 |
| 文献子类 | Article |
| 英文摘要 | MurF was considered as an attractive target for new antibacterial discovery. In this paper, three QSAR methods were employed, viz. comparative molecular field analysis ( CoMFA), comparative molecular similarity indices analysis (CoMSIA) and hologram QSAR (HQSAR), to derive highly predictive QSAR models for designing novel MurF inhibitors and comparing different 3D-QSAR/alignment methods. QSAR models with high predictive ability for MurF inhibitors were successfully constructed in terms of cross-validation q(2), standard error and predictive coefficient r(2), which were around 0.70, 0.55 and 0.99, respectively. All the models from different methods were in good agreement with each other. Compounds with indeterminate activities were used as a test set; results showed that CoMSIA had the best predictive ability, followed by HQSAR and CoMFA. Based on these models, some key features for designing new MurF inhibitors were identified. A virtual database screen process was proposed based on the combination of these models. |
| WOS关键词 | ALANINE-ADDING ENZYME ; GLUTAMYL-MESO-DIAMINOPIMELATE ; MOLECULAR-FIELD ANALYSIS ; CELL-WALL PEPTIDOGLYCAN ; ESCHERICHIA-COLI ; BIOLOGICAL-ACTIVITY ; HOLOGRAPHIC QSAR ; HQSAR ; BINDING ; COMFA |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000250981500006 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273314]  |
| 专题 | 新药研究国家重点实验室 中科院受体结构与功能重点实验室 |
| 通讯作者 | Kong, De-Xin |
| 作者单位 | 1.Shandong Univ Technol, Shandong Prov Res Ctr Bioinformat Engn & Tech, Shandong 255049, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discover & Design Ctr, State Key Lab Drug Res, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Kong, De-Xin,Zhu, Wei-Liang,Wu, Da-Lei,et al. Comparison of three 3D-QSAR methods using a novel class of MURF inhibitors[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2007,6(1):63-80. |
| APA | Kong, De-Xin,Zhu, Wei-Liang,Wu, Da-Lei,Shen, Xu,&Jiang, Hua-Liang.(2007).Comparison of three 3D-QSAR methods using a novel class of MURF inhibitors.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,6(1),63-80. |
| MLA | Kong, De-Xin,et al."Comparison of three 3D-QSAR methods using a novel class of MURF inhibitors".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 6.1(2007):63-80. |
入库方式： OAI收割
来源：上海药物研究所
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