Using support vector classification for SAR of fentanyl derivatives

doi:10.1111/j.1745-7254.2005.00014.x

	Using support vector classification for SAR of fentanyl derivatives
	Dong, N ; Lu, WC ; Chen, NY ; Zhu, YC ; Chen, KX
刊名	ACTA PHARMACOLOGICA SINICA
	2005-01
卷号	26 期号:1 页码:107-112
关键词	structure-activity relationship support vector machine fentanyl derivatives support vector classification
ISSN号	1671-4083
DOI	10.1111/j.1745-7254.2005.00014.x
文献子类	Article
英文摘要	Aim: To discriminate between fentanyl derivatives with high and low activities. Methods: The support vector classification (SVC) method, a novel approach, was employed to investigate structure-activity relationship (SAR) of fentanyl derivatives based on the molecular descriptors, which were quantum parameters including DeltaE [energy difference between highest occupied molecular orbital energy (HOMO) and lowest empty molecular orbital energy (LUMO)], MR (molecular refractivity) and M-r (molecular weight). Results: By using leave-one-out cross-validation test, the accuracies of prediction for activities of fentanyl derivatives in SVC, principal component analysis (PCA), artificial neural network (ANN) and K-nearest neighbor (KNN) models were 93%, 86%, 57%, and 71%, respectively. The results indicated that the performance of the SVC model was better than those of PCA, ANN, and KNN models for this data. Conclusion: SVC can be used to investigate SAR of fentanyl derivatives and could be a promising tool in the field of SAR research.
WOS关键词	MACHINES
WOS研究方向	Chemistry ; Pharmacology & Pharmacy
语种	英语
CSCD记录号	CSCD:1874664
出版者	ACTA PHARMACOLOGICA SINICA
WOS记录号	WOS:000226426600016
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/273948]
专题	中国科学院上海药物研究所
通讯作者	Lu, WC
作者单位	1.Shanghai Univ, Sch Sci, Dept Chem, Lab Chem Data Min, Shanghai 200436, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Dong, N,Lu, WC,Chen, NY,et al. Using support vector classification for SAR of fentanyl derivatives[J]. ACTA PHARMACOLOGICA SINICA,2005,26(1):107-112.
APA	Dong, N,Lu, WC,Chen, NY,Zhu, YC,&Chen, KX.(2005).Using support vector classification for SAR of fentanyl derivatives.ACTA PHARMACOLOGICA SINICA,26(1),107-112.
MLA	Dong, N,et al."Using support vector classification for SAR of fentanyl derivatives".ACTA PHARMACOLOGICA SINICA 26.1(2005):107-112.