{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,26]],"date-time":"2026-03-26T08:22:21Z","timestamp":1774513341811,"version":"3.50.1"},"reference-count":7,"publisher":"Oxford University Press (OUP)","issue":"12","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2015,6,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Motivation: Discovering the relevant therapeutic targets for drug-like molecules, or their unintended \u2018off-targets\u2019 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.<\/jats:p>\n               <jats:p>Results: As biologically annotated chemical data are becoming increasingly available, it becomes feasible to explore such existing knowledge to identify potential ligand\u2013target 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\u2009807 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.<\/jats:p>\n               <jats:p>Availability and implementation: TarPred is available at: http:\/\/www.dddc.ac.cn\/tarpred.<\/jats:p>\n               <jats:p>Contact: \u00a0hljiang@simm.ac.cn or myzheng@simm.ac.cn<\/jats:p>","DOI":"10.1093\/bioinformatics\/btv099","type":"journal-article","created":{"date-parts":[[2015,2,17]],"date-time":"2015-02-17T01:13:30Z","timestamp":1424135610000},"page":"2049-2051","source":"Crossref","is-referenced-by-count":43,"title":["TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds"],"prefix":"10.1093","volume":"31","author":[{"given":"Xian","family":"Liu","sequence":"first","affiliation":[{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"}]},{"given":"Yuan","family":"Gao","sequence":"additional","affiliation":[{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"}]},{"given":"Jianlong","family":"Peng","sequence":"additional","affiliation":[{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"}]},{"given":"Yuan","family":"Xu","sequence":"additional","affiliation":[{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"}]},{"given":"Yulan","family":"Wang","sequence":"additional","affiliation":[{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"}]},{"given":"Nannan","family":"Zhou","sequence":"additional","affiliation":[{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"}]},{"given":"Jing","family":"Xing","sequence":"additional","affiliation":[{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"}]},{"given":"Xiaomin","family":"Luo","sequence":"additional","affiliation":[{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"}]},{"given":"Hualiang","family":"Jiang","sequence":"additional","affiliation":[{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"},{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"}]},{"given":"Mingyue","family":"Zheng","sequence":"additional","affiliation":[{"name":"1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, 2Department of Applied Mathematics, University of Washington, Seattle, WA 98195-3925, USA and 3State 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"}]}],"member":"286","published-online":{"date-parts":[[2015,2,16]]},"reference":[{"key":"2023020115411819500_btv099-B1","doi-asserted-by":"crossref","first-page":"D914","DOI":"10.1093\/nar\/gku935","article-title":"The Comparative Toxicogenomics Database's 10th year anniversary: update 2015","volume":"43","author":"Davis","year":"2014","journal-title":"Nucleic Acids Res."},{"key":"2023020115411819500_btv099-B2","doi-asserted-by":"crossref","first-page":"1110","DOI":"10.1038\/nbt1007-1110","article-title":"Network pharmacology","volume":"25","author":"Hopkins","year":"2007","journal-title":"Nat. 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Agents Chemother."},{"key":"2023020115411819500_btv099-B6","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-6-33","article-title":"In silico target fishing: addressing a \"Big Data\" problem by ligand-based similarity rankings with data fusion","volume":"6","author":"Liu","year":"2014","journal-title":"J. Cheminform."},{"key":"2023020115411819500_btv099-B7","doi-asserted-by":"crossref","first-page":"2614","DOI":"10.1056\/NEJMoa067710","article-title":"The HBV drug entecavir\u2014effects on HIV-1 replication and resistance","volume":"356","author":"McMahon","year":"2007","journal-title":"N. Engl. J. 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