QSAR/QSTR of fluoroquinolones: an example of simultaneous analysis of multiple biological activities using neural network method

doi:10.1016/S0223-5234(98)80023-8

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	QSAR/QSTR of fluoroquinolones: an example of simultaneous analysis of multiple biological activities using neural network method
	Tang, Y; Chen, KX; Jiang, HL; Ji, RY
刊名	EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
	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
出版者	EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
WOS记录号	WOS:000075750500008
内容类型	期刊论文
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.