title: TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds.
abstract: BACKGROUND
  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.
  
  
  METHODS
  TarPred is available at: http://www.dddc.ac.cn/tarpred.
authors: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Xian
authors: X
authors: Liu
authors: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Yuan
authors: Y
authors: Gao
authors: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Jianlong
authors: J
authors: Peng
authors: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Yuan
authors: Y
authors: Xu
authors: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Yulan
authors: Y
authors: Wang
authors: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Nannan
authors: N
authors: Zhou
authors: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Jing
authors: J
authors: Xing
authors: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Xiaomin
authors: X
authors: Luo
authors: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Hualiang
authors: H
authors: Jiang
authors: State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Mingyue
authors: M
authors: Zheng
mesh_terms: D000998:Antiviral Agents / Q000627:therapeutic use; D019295:Computational Biology / Q000379:methods*; D062313:Databases, Pharmaceutical; D058492:Drug Repositioning; D064420:Drug-Related Side Effects and Adverse Reactions; D006147:Guanine / Q000031:analogs & derivatives / Q000627:therapeutic use; D006678:HIV / Q000187:drug effects; D015658:HIV Infections / Q000188:drug therapy / Q000821:virology; D006801:Humans; D020407:Internet / Q000706:statistics & numerical data*; D004364:Pharmaceutical Preparations / Q000378:metabolism*; D012984:Software
chemical_list: D000998:Antiviral Agents; D004364:Pharmaceutical Preparations; C413685:entecavir; D006147:Guanine