{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,26]],"date-time":"2025-11-26T16:12:07Z","timestamp":1764173527792},"reference-count":71,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2009,2,23]]},"DOI":"10.1021\/ci800344p","type":"journal-article","created":{"date-parts":[[2009,1,13]],"date-time":"2009-01-13T12:51:07Z","timestamp":1231851067000},"page":"308-317","source":"Crossref","is-referenced-by-count":142,"title":["Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis"],"prefix":"10.1021","volume":"49","author":[{"given":"Josef","family":"Scheiber","sequence":"first","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Bin","family":"Chen","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Mariusz","family":"Milik","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Sai Chetan K.","family":"Sukuru","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Andreas","family":"Bender","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Dmitri","family":"Mikhailov","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Steven","family":"Whitebread","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Jacques","family":"Hamon","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Kamal","family":"Azzaoui","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Laszlo","family":"Urban","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Meir","family":"Glick","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"John W.","family":"Davies","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]},{"given":"Jeremy L.","family":"Jenkins","sequence":"additional","affiliation":[{"name":"Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, and Preclinical Safety Profiling and Molecular Libraries Informatics, CPC, Novartis Pharma AG, Forum 1, 4002 Basel, Switzerland"}]}],"member":"316","published-online":{"date-parts":[[2009,1,13]]},"reference":[{"issue":"7139","key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"975","DOI":"10.1038\/446975a","volume":"446","author":"Giacomini K. M.","year":"2007","journal-title":"Nature"},{"issue":"8","key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"703","DOI":"10.2165\/00002018-200831080-00007","volume":"31","author":"Leone R.","year":"2008","journal-title":"Drug Saf."},{"issue":"2","key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"161","DOI":"10.2165\/00002018-200629020-00006","volume":"29","author":"van der Hooft C. S.","year":"2006","journal-title":"Drug Saf."},{"issue":"4","key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1038\/nrd2564","volume":"7","author":"Hughes B.","year":"2008","journal-title":"Nat. Rev. Drug Discovery"},{"issue":"21","key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"1421","DOI":"10.1016\/S1359-6446(05)03632-9","volume":"10","author":"Whitebread S.","year":"2005","journal-title":"Drug Discovery Today"},{"issue":"2","key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1016\/j.vascn.2005.07.003","volume":"53","author":"Hoffmann P.","year":"2006","journal-title":"J. Pharmacol. Toxicol. Methods"},{"issue":"1","key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1016\/S0008-6363(02)00846-5","volume":"58","author":"Redfern W. S.","year":"2003","journal-title":"Cardiovasc. Res."},{"issue":"1","key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1021\/jm010934d","volume":"45","author":"Roche O.","year":"2002","journal-title":"J. Med. Chem."},{"issue":"7083","key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"463","DOI":"10.1038\/nature04710","volume":"440","author":"Sanguinetti M. C.","year":"2006","journal-title":"Nature"},{"key":"ref10\/cit10","first-page":"1304","volume":"21","author":"Ekins S.","year":"2008","journal-title":"Drug Discovery Today"},{"issue":"1","key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1124\/dmd.30.1.96","volume":"30","author":"Ekins S.","year":"2002","journal-title":"Drug Metab. Dispos."},{"issue":"6","key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1002\/cmdc.200700026","volume":"2","author":"Bender A.","year":"2007","journal-title":"ChemMedChem"},{"issue":"3","key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"495","DOI":"10.1124\/dmd.105.008458","volume":"34","author":"Ekins S.","year":"2006","journal-title":"Drug Metab. Dispos."},{"issue":"4","key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1016\/j.ddtec.2006.12.008","volume":"3","author":"Jenkins J. L.","year":"2006","journal-title":"Drug Discovery Today: Technol."},{"issue":"12","key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"703","DOI":"10.1007\/s10822-006-9066-y","volume":"20","author":"Steindl T. M.","year":"2006","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"5","key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"2146","DOI":"10.1021\/ci6002043","volume":"46","author":"Steindl T. M.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"issue":"2","key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1021\/ci600321m","volume":"47","author":"Steindl T. M.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1038\/sj.bjp.0707306","volume":"152","author":"Ekins S.","year":"2007","journal-title":"Br. J. Pharmacol."},{"issue":"4","key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"202","DOI":"10.1016\/j.tips.2005.02.006","volume":"26","author":"Ekins S.","year":"2005","journal-title":"Trends Pharmacol. Sci."},{"issue":"1","key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1016\/j.vascn.2005.05.005","volume":"53","author":"Ekins S.","year":"2006","journal-title":"J. Pharmacol. Toxicol. Methods"},{"issue":"8","key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"447","DOI":"10.1038\/nchembio0807-447","volume":"3","author":"Oprea T. I.","year":"2007","journal-title":"Nat. Chem. Biol."},{"key":"ref22\/cit22","unstructured":"GVK-BIO.GVK Bio database suite. http:\/\/www.gvkbio.com (accessed January 15, 2008)."},{"key":"ref23\/cit23","unstructured":"Sunset Molecular Discovery LLC.WOMBAT: World of Molecular Bioactivity. [2007.2]. http:\/\/www.sunsetmolecular.com (accessed January 15, 2008)."},{"key":"ref24\/cit24","unstructured":"Symyx Technologies.MDL Drug Data Report. http:\/\/www.symyx.com (accessed January 15, 2008)."},{"issue":"10","key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"877","DOI":"10.1080\/00498250600861660","volume":"36","author":"Ekins S.","year":"2006","journal-title":"Xenobiotica"},{"key":"ref26\/cit26","unstructured":"Elsevier.PharmaPendium. http:\/\/www.pharmapendium.com (accessed March 15, 2008)."},{"key":"ref27\/cit27","unstructured":"MedDRA MSSO.MedDRA - the Medical Dictionary for Regulatory Activities; 2008."},{"key":"ref28\/cit28","unstructured":"GeneGo.MetaBase for Systems Biology and Bioinformatics. http:\/\/www.genego.com (accessed January 15, 2008)."},{"key":"ref29\/cit29","unstructured":"Pipeline Pilot. [6.1];Scitegic, A. S. D. C.: 2008."},{"issue":"3","key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"1124","DOI":"10.1021\/ci060003g","volume":"46","author":"Nidhi;Glick M.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"issue":"18","key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"4463","DOI":"10.1021\/jm0303195","volume":"47","author":"Xia X.","year":"2004","journal-title":"J. Med. Chem."},{"issue":"18","key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"4356","DOI":"10.1021\/jm049970d","volume":"47","author":"Klon A. E.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","unstructured":"Hert, J.; Willett, P.; Wilton, D. J.; Acklin, P.; Azzaoui, K.; Jacoby, E.; Schuffenhauer, A.Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structuresOrg. Biomol. Chem.2004,2 ((22)) 3256\u22123266.","DOI":"10.1039\/b409865j"},{"issue":"3","key":"ref34\/cit34","first-page":"199","volume":"9","author":"Glen R. C.","year":"2006","journal-title":"IDrugs"},{"issue":"5","key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"1708","DOI":"10.1021\/ci0498719","volume":"44","author":"Bender A.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"6","key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"2216","DOI":"10.1021\/ci0497861","volume":"44","author":"Klon A. E.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"4","key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"1319","DOI":"10.1021\/ci6005504","volume":"47","author":"Crisman T. J.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"issue":"23","key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"6802","DOI":"10.1021\/jm060902w","volume":"49","author":"Nettles J. H.","year":"2006","journal-title":"J. Med. Chem."},{"issue":"10","key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1119","DOI":"10.1038\/nbt1338","volume":"25","author":"Yildirim M. A.","year":"2007","journal-title":"Nat. Biotechnol."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"901","DOI":"10.1093\/nar\/gkm958","volume":"36","author":"Wishart D. S.","year":"2008","journal-title":"Nucleic Acids Res."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","unstructured":"Wishart, D. S. In silico drug exploration and discovery using DrugBankCurrent Protocols in Bioinformatics ; 2007; Chapter 14.","DOI":"10.1002\/0471250953.bi1404s18"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"668","DOI":"10.1093\/nar\/gkj067","volume":"34","author":"Wishart D. S.","year":"2006","journal-title":"Nucleic Acids Res."},{"issue":"9","key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"649","DOI":"10.2165\/00002018-200225090-00004","volume":"25","author":"Evans M.","year":"2002","journal-title":"Drug Saf."},{"issue":"5","key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1186\/CVM-2-5-205","volume":"2","author":"Furberg C.","year":"2001","journal-title":"Curr. Control Trials Cardiovasc. Med."},{"issue":"21","key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"2585","DOI":"10.1001\/jama.292.21.2585","volume":"292","author":"Graham D. J.","year":"2004","journal-title":"JAMA"},{"issue":"11","key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"250","DOI":"10.1046\/j.1563-258X.2003.03029.x","volume":"153","author":"Zeitlinger M.","year":"2003","journal-title":"Wien. Med. Wochenschr."},{"issue":"123","key":"ref47\/cit47","first-page":"41","author":"Saito M.","year":"2005","journal-title":"Kokuritsu Iyakuhin Shokuhin Eisei Kenkyusho Hokoku"},{"issue":"3","key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1016\/S0376-8716(96)01295-1","volume":"43","author":"Chen X. H.","year":"1996","journal-title":"Drug Alcohol Depend."},{"issue":"1","key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1016\/j.jneuroim.2004.07.013","volume":"156","author":"Wang Y. X.","year":"2004","journal-title":"J. Neuroimmunol."},{"issue":"6","key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"904","DOI":"10.1111\/j.1365-2265.2007.03136.x","volume":"68","author":"Vezzosi D.","year":"2008","journal-title":"Clin. Endocrinol. (Oxford, U.K.)"},{"issue":"2","key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"158","DOI":"10.1186\/cc2978","volume":"9","author":"Huerta-Alardin A. L.","year":"2005","journal-title":"Crit. Care"},{"issue":"9601","key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1016\/S0140-6736(07)60716-8","volume":"370","author":"Armitage J.","year":"2007","journal-title":"Lancet"},{"issue":"4","key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"401","DOI":"10.1097\/MOL.0b013e32825a6773","volume":"18","author":"Harper C. R.","year":"2007","journal-title":"Curr. Opin. Lipidol."},{"issue":"6","key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"341","DOI":"10.1016\/j.gerinurse.2007.10.003","volume":"28","author":"Zarowitz B. J.","year":"2007","journal-title":"Geriatr. Nurs."},{"issue":"1","key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"66","DOI":"10.1007\/s11910-008-0011-4","volume":"8","author":"Radcliffe K. A.","year":"2008","journal-title":"Curr. Neurol. Neurosci. Rep."},{"key":"ref56\/cit56","first-page":"567","volume":"65","author":"Ueda S.","year":"2007","journal-title":"Nippon Rinsho"},{"issue":"4","key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"667","DOI":"10.1038\/sj.bjp.0705823","volume":"142","author":"Sprague J. E.","year":"2004","journal-title":"Br. J. Pharmacol."},{"issue":"7154","key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"645","DOI":"10.1038\/448645a","volume":"448","author":"Chong C. R.","year":"2007","journal-title":"Nature"},{"issue":"4","key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"439","DOI":"10.1161\/01.HYP.21.4.439","volume":"21","author":"Lehrer S.","year":"1993","journal-title":"Hypertension"},{"issue":"9","key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"741","DOI":"10.1291\/hypres.28.741","volume":"28","author":"Tabara Y.","year":"2005","journal-title":"Hypertens. Res."},{"issue":"9","key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"4286","DOI":"10.1210\/en.2004-0421","volume":"145","author":"Head G. A.","year":"2004","journal-title":"Endocrinology"},{"issue":"44","key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"43261","DOI":"10.1074\/jbc.M211380200","volume":"278","author":"Murakami M.","year":"2003","journal-title":"J. Biol. Chem."},{"issue":"1","key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1084\/jem.20051794","volume":"203","author":"Zhao Q.","year":"2006","journal-title":"J. Exp. Med."},{"issue":"36","key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"25636","DOI":"10.1016\/S0021-9258(18)35650-3","volume":"267","author":"Chaudhari N.","year":"1992","journal-title":"J. Biol. Chem."},{"issue":"23","key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"10407","DOI":"10.1128\/MCB.25.23.10407-10418.2005","volume":"25","author":"Yang Z. Z.","year":"2005","journal-title":"Mol. Cell. Biol."},{"issue":"1","key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"127","DOI":"10.1016\/j.sbi.2006.01.013","volume":"16","author":"Hopkins A. L.","year":"2006","journal-title":"Curr. Opin. Struct. Biol."},{"key":"ref67\/cit67","unstructured":"PubChem.http:\/\/pubchem.ncbi.nlm.nih.gov\/(accessed January 15, 2008)."},{"key":"ref68\/cit68","unstructured":"NIMH Psychoactive Drug Screening Program. The NIMH PDSP is Directed by Bryan L. Roth, 2008."},{"issue":"4","key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1038\/nrd1346","volume":"3","author":"Roth B. L.","year":"2004","journal-title":"Nat. Rev. Drug Discovery"},{"issue":"15","key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"708","DOI":"10.1016\/j.drudis.2006.06.012","volume":"11","author":"Strachan R. T.","year":"2006","journal-title":"Drug Discovery Today"},{"issue":"4","key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"278","DOI":"10.1038\/nrd2565","volume":"7","author":"Editorial","year":"2008","journal-title":"Nat. Rev. Drug Discovery"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci800344p","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,9]],"date-time":"2023-03-09T09:49:47Z","timestamp":1678355387000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci800344p"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,1,13]]},"references-count":71,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2009,2,23]]}},"alternative-id":["10.1021\/ci800344p"],"URL":"https:\/\/doi.org\/10.1021\/ci800344p","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,1,13]]}}}