Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors

	Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors
	Qiu, Xianxiu 1,2; Zhong, Meigong 1,2; Xiang, Yangfei 1,2; Qu, Chang 1; Pei, Ying 1; Zhang, Yingjun4 ; Yang, Chongren 4; Gasteiger, Johann 5; Xu, Jun3 ; Liu, Zhong 1; Wang, Yifei 1
通讯作者	Liu,Z (reprint author),Jinan Univ,Natl Engn Res Ctr Genet Med,Guangzhou Jinan Biomed Res & Dev Ctr,Guangzhou 510632,Guangdong,Peoples R China. ; tliuzh@jnu.edu.cn ; twang-yf@163.com
	2014-06-01
发表期刊	MEDICINAL CHEMISTRY
ISSN	1573-4064
卷号	10 期号:4 页码:388-401
摘要	Herpes simplex virus type 1 (HSV-1), a member of the Herpesviridae family, is a ubiquitous, contagious, host-adapted pathogen that causes a wide variety of disease states, such as herpes labialis ("cold sores") and encephalitis. Recently, due to the appearance of acyclovir-resistant HSV-1 mutants, a rapidly growing area of research has been the identification of novel small molecules (whether found in traditional medicine or not) with antiviral activity. One group of these novel pre-drugs is gallic acylate polyphenols. Here, detailed insight into the influence of the chemical structure on anti-HSV-1 activity of gallic acylate polyphenols has been provided based on an exploration of structure-function relationships through self-organizing maps and counterpropagation neural networks. A number of descriptors were investigated to construct optimized models. The resulting model exhibits a correct prediction rate of 90.67%, with active molecule classification accuracy higher than 95.00%, demonstrating that the electrostatic effect and distance between atoms are related to HSV-1 inhibition for these gallic acylate polyphenols. The results provide insights into the influence of the chemical structure on anti-HSV-1 activity of gallic acylate polyphenols.
关键词	Artificial Neural Network Counterpropagation Neural Networks Gallic Acylate Polyphenol Herpes Simplex Viruses Self-organizing Maps Structure-activity Relationship
学科领域	Pharmacology & Pharmacy
收录类别	SCI
语种	英语
WOS记录号	WOS:000334852400007
引用统计
文献类型	期刊论文
条目标识符	http://ir.kib.ac.cn/handle/151853/18125
专题	植物化学与西部植物资源持续利用国家重点实验室
作者单位	1.Jinan Univ, Natl Engn Res Ctr Genet Med, Guangzhou Jinan Biomed Res & Dev Ctr, Guangzhou 510632, Guangdong, Peoples R China 2.Jinan Univ, Coll Pharm, Guangzhou 510632, Guangdong, Peoples R China 3.Sun Yat Sen Univ, Sch Pharmaceut Sci, Res Ctr Drug Discovery, Guangzhou 510006, Guangdong, Peoples R China 4.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650204, Peoples R China 5.Univ Erlangen Nuernberg, Inst Organ Chem, Comp Chem Ctr, D-91052 Erlangen, Germany
推荐引用方式 GB/T 7714	Qiu, Xianxiu,Zhong, Meigong,Xiang, Yangfei,et al. Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors[J]. MEDICINAL CHEMISTRY,2014,10(4):388-401.
APA	Qiu, Xianxiu.,Zhong, Meigong.,Xiang, Yangfei.,Qu, Chang.,Pei, Ying.,...&Wang, Yifei.(2014).Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors.MEDICINAL CHEMISTRY,10(4),388-401.
MLA	Qiu, Xianxiu,et al."Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors".MEDICINAL CHEMISTRY 10.4(2014):388-401.

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