| Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors | |
Qiu, Xianxiu1,2; Zhong, Meigong1,2; Xiang, Yangfei1,2; Qu, Chang1; Pei, Ying1; Zhang, Yingjun4 ; Yang, Chongren4; Gasteiger, Johann5; Xu, Jun3; Liu, Zhong1; Wang, Yifei1
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| 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
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| 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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| 文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
| D0008C.pdf（1068KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | 浏览 请求全文 | |
| D0008C.rar（91KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | 浏览 请求全文 | |
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