TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds

doi:10.1093/bioinformatics/btv099

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 药物发现与设计中心

	TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds
	Liu, Xian 2; Gao, Yuan 3; Peng, Jianlong 2; Xu, Yuan 2; Wang, Yulan 2; Zhou, Nannan 1,4; Xing, Jing 2; Luo, Xiaomin2 ; Jiang, Hualiang1,2,4 ; Zheng, Mingyue2
刊名	BIOINFORMATICS
	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.
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关键词	PHARMACOLOGY ; REPLICATION ; ENTECAVIR ; DATABASES
WOS研究方向	Biochemistry & Molecular Biology ; Biotechnology & Applied Microbiology ; Computer Science ; Mathematical & Computational Biology ; Mathematics
语种	英语
出版者	OXFORD UNIV PRESS
WOS记录号	WOS:000356625700069
内容类型	期刊论文
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.