QSAR/QSTR of fluoroquinolones: an example of simultaneous analysis of multiple biological activities using neural network method
文献类型：期刊论文
| 作者 | Tang, Y; Chen, KX ; Jiang, HL; Ji, RY
|
| 刊名 | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
 |
| 出版日期 | 1998-07 |
| 卷号 | 33期号:7-8页码:647-658 |
| 关键词 | quantitative structure-activity relationship (QSAR) quantitative structure-toxicity relationship (QSTR) neural networks partial least squares (PLS) fluoroquinolone |
| ISSN号 | 0223-5234 |
| DOI | 10.1016/S0223-5234(98)80023-8 |
| 文献子类 | Article |
| 英文摘要 | In this paper, a three-layer three-output-node back-propagation neural network was applied to analyze the QSAR and QSTR of 23 5,8-disubstituted fluoroquinolones simultaneously. Four descriptors, q(N1), q(O4), sigma(m5), and MR8, were selected from a set of quantum chemical indices and physicochemical parameters using PLS method. The results obtained from neural networks showed that the 4 descriptors were correlated significantly with both the antibacterial activity and cytotoxicity and a multiple QSAR model was built. It provided useful information to develop new selectively potent fluoroquinolones with high activity and low toxicity. Meanwhile, the study demonstrated that the multi-output-node neural network was a powerful tool to analyze multiple QSAR and superior to PLS method. (C) Elsevier, Paris. |
| WOS关键词 | QUINOLONE ANTIBACTERIALS ; TOPOISOMERASE-II ; CYTOTOXICITY ; QSAR |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000075750500008 |
| 出版者 | EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274826]  |
| 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 | Tang, Y |
| 作者单位 | Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tang, Y,Chen, KX,Jiang, HL,et al. QSAR/QSTR of fluoroquinolones: an example of simultaneous analysis of multiple biological activities using neural network method[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,1998,33(7-8):647-658. |
| APA | Tang, Y,Chen, KX,Jiang, HL,&Ji, RY.(1998).QSAR/QSTR of fluoroquinolones: an example of simultaneous analysis of multiple biological activities using neural network method.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,33(7-8),647-658. |
| MLA | Tang, Y,et al."QSAR/QSTR of fluoroquinolones: an example of simultaneous analysis of multiple biological activities using neural network method".EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 33.7-8(1998):647-658. |
入库方式： OAI收割
来源：上海药物研究所
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