TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds
文献类型：期刊论文
| 作者 | Liu, Xian2; Gao, Yuan3; Peng, Jianlong2; Xu, Yuan2; Wang, Yulan2; Zhou, Nannan1,4; Xing, Jing2; Luo, Xiaomin2 ; Jiang, Hualiang1,2,4; Zheng, Mingyue2
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| 刊名 | BIOINFORMATICS
 |
| 出版日期 | 2015-06-15 |
| 卷号 | 31期号:12页码:2049-2051 |
| ISSN号 | 1367-4803 |
| DOI | 10.1093/bioinformatics/btv099 |
| 文献子类 | Article |
| 英文摘要 | Motivation: Discovering the relevant therapeutic targets for drug-like molecules, or their unintended 'off-targets' that predict adverse drug reactions, is a daunting task by experimental approaches alone. There is thus a high demand to develop computational methods capable of detecting these potential interacting targets efficiently. Results: As biologically annotated chemical data are becoming increasingly available, it becomes feasible to explore such existing knowledge to identify potential ligand-target interactions. Here, we introduce an online implementation of a recently published computational model for target prediction, TarPred, based on a reference library containing 533 individual targets with 179 807 active ligands. TarPred accepts interactive graphical input or input in the chemical file format of SMILES. Given a query compound structure, it provides the top ranked 30 interacting targets. For each of them, TarPred not only shows the structures of three most similar ligands that are known to interact with the target but also highlights the disease indications associated with the target. This information is useful for understanding the mechanisms of action and toxicities of active compounds and can provide drug repositioning opportunities. |
| WOS关键词 | PHARMACOLOGY ; REPLICATION ; ENTECAVIR ; DATABASES |
| 资助项目 | National Natural Science Foundation of China[21210003] ; National Natural Science Foundation of China[81230076] ; National Natural Science Foundation of China[81430084] ; Hi-Tech Research and Development Program of China[2012AA020302] ; National Science and Technology Major Project 'Key New Drug Creation and Manufacturing Program'[2014ZX09507002] |
| WOS研究方向 | Biochemistry & Molecular Biology ; Biotechnology & Applied Microbiology ; Computer Science ; Mathematical & Computational Biology ; Mathematics |
| 语种 | 英语 |
| WOS记录号 | WOS:000356625700069 |
| 出版者 | OXFORD UNIV PRESS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/276490]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Jiang, Hualiang |
| 作者单位 | 1.E China Univ Sci & Technol, State Key Lab Bioreactor Engn, Sch Pharm, Shanghai 200237, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China; 3.Univ Washington, Dept Appl Math, Seattle, WA 98195 USA; 4.E China Univ Sci & Technol, Shanghai Key Lab Chem Biol, Sch Pharm, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Xian,Gao, Yuan,Peng, Jianlong,et al. TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds[J]. BIOINFORMATICS,2015,31(12):2049-2051. |
| APA | Liu, Xian.,Gao, Yuan.,Peng, Jianlong.,Xu, Yuan.,Wang, Yulan.,...&Zheng, Mingyue.(2015).TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds.BIOINFORMATICS,31(12),2049-2051. |
| MLA | Liu, Xian,et al."TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds".BIOINFORMATICS 31.12(2015):2049-2051. |
入库方式： OAI收割
来源：上海药物研究所
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