{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T08:35:05Z","timestamp":1786091705595,"version":"3.56.0"},"reference-count":136,"publisher":"American Chemical Society (ACS)","issue":"4","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2012,4,23]]},"DOI":"10.1021\/ci200528d","type":"journal-article","created":{"date-parts":[[2012,3,22]],"date-time":"2012-03-22T21:26:18Z","timestamp":1332451578000},"page":"867-881","source":"Crossref","is-referenced-by-count":389,"title":["Recognizing Pitfalls in Virtual Screening: A Critical Review"],"prefix":"10.1021","volume":"52","author":[{"given":"Thomas","family":"Scior","sequence":"first","affiliation":[{"name":"Pharmacy Department, Facultad de Ciencias Qu\u00edmicas, Universidad Aut\u00f3noma de Puebla, Puebla, Pue, M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andreas","family":"Bender","sequence":"additional","affiliation":[{"name":"Unilever Centre for Molecular\rScience Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gary","family":"Tresadern","sequence":"additional","affiliation":[{"name":"Research Informatics & Integrative Genomics, Janssen Research & Development, Calle Jarama 75, Poligono Industrial, Toledo 45007, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jos\u00e9 L.","family":"Medina-Franco","sequence":"additional","affiliation":[{"name":"Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port\rSt. Lucie, Florida 34987, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karina","family":"Mart\u00ednez-Mayorga","sequence":"additional","affiliation":[{"name":"Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port\rSt. Lucie, Florida 34987, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thierry","family":"Langer","sequence":"additional","affiliation":[{"name":"Prestwick Chemical, Blvd Gonthier d\u02bcAndernach, F-67400 Illkirch, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karina","family":"Cuanalo-Contreras","sequence":"additional","affiliation":[{"name":"Pharmacy Department, Facultad de Ciencias Qu\u00edmicas, Universidad Aut\u00f3noma de Puebla, Puebla, Pue, M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dimitris K.","family":"Agrafiotis","sequence":"additional","affiliation":[{"name":"Johnson & Johnson Pharmaceutical Research & Development, LLC, Welsh & McKean Roads, Spring House, Pennsylvania 19477, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2012,4,6]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"71","DOI":"10.2174\/0929867043456287","volume":"11","author":"Dror O.","year":"2004","journal-title":"Curr. Med. Chem."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1186\/1758-2946-1-14","volume":"1","author":"Jahn A.","year":"2009","journal-title":"J. Cheminform."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"381","DOI":"10.2174\/138920307781369391","volume":"8","author":"Villoutreix B. O.","year":"2007","journal-title":"Curr. Protein Pept. Sci."},{"key":"ref4\/cit4","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."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"37","DOI":"10.2174\/092986708783330683","volume":"15","author":"Guido R. V. C.","year":"2008","journal-title":"Curr. Med. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"63","DOI":"10.2174\/138955708783331540","volume":"8","author":"Seifert M. H. J.","year":"2008","journal-title":"Mini-Rev. Med. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1016\/j.drudis.2007.12.002","volume":"13","author":"Waszkowycz B.","year":"2008","journal-title":"Drug Discovery Today"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"8461","DOI":"10.1021\/jm101020z","volume":"53","author":"Ripphausen P.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","volume-title":"Virtual Screening for Bioactive Molecules","author":"B\u00f6hm H.","DOI":"10.1002\/9783527613083"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"851","DOI":"10.2174\/138955707781387858","volume":"7","author":"Scior T.","year":"2007","journal-title":"Mini-Rev. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"4297","DOI":"10.2174\/092986709789578213","volume":"16","author":"Scior T.","year":"2009","journal-title":"Curr. Med. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"2995","DOI":"10.2174\/092986706778521797","volume":"13","author":"Coupez B.","year":"2006","journal-title":"Curr. Med. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"1137","DOI":"10.1023\/A:1015930826903","volume":"15","author":"Bostr\u00f6m J.","year":"2001","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1023\/A:1016320106741","volume":"16","author":"Diller D. J.","year":"2002","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"1849","DOI":"10.1021\/ci049844i","volume":"44","author":"Steindl T.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"862","DOI":"10.1038\/nature03197","volume":"432","author":"Shoichet B. K.","year":"2004","journal-title":"Nature"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"470","DOI":"10.1002\/qsar.200430929","volume":"24","author":"Steindl T.","year":"2005","journal-title":"QSAR Comb. Sci."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"991","DOI":"10.1351\/pac200476050991","volume":"76","author":"Langer T.","year":"2004","journal-title":"Pure Appl. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"422","DOI":"10.1021\/ci049753l","volume":"45","author":"Kirchmair J.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1369","DOI":"10.1021\/ci0500177","volume":"45","author":"Bender A.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1908","DOI":"10.1021\/ci050185z","volume":"45","author":"Knox A. J. S.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1021\/ci049885e","volume":"45","author":"Wolber G.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"1848","DOI":"10.1021\/ci060084g","volume":"46","author":"Kirchmair J.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"1046","DOI":"10.1016\/j.drudis.2006.10.005","volume":"11","author":"Willett P.","year":"2006","journal-title":"Drug Discovery Today"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1067","DOI":"10.1021\/ci6005454","volume":"47","author":"Agrafiotis D. K.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1773","DOI":"10.1021\/ci800130k","volume":"48","author":"Chen I. J.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"719","DOI":"10.1021\/ci700130j","volume":"48","author":"Moffat K.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1016\/j.drudis.2007.09.007","volume":"13","author":"Wolber G.","year":"2008","journal-title":"Drug Discovery Today"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"10360","DOI":"10.1073\/pnas.0805326105","volume":"105","author":"Boeckler F. M.","year":"2008","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1111\/j.1747-0285.2008.00709.x","volume":"72","author":"Chiu T.-L.","year":"2008","journal-title":"Chem. Biol. Drug Des."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1007\/s10822-007-9166-3","volume":"22","author":"Hawkins P. C. D.","year":"2008","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1007\/s10822-007-9163-6","volume":"22","author":"Kirchmair J.","year":"2008","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1007\/s10822-008-9189-4","volume":"22","author":"Irwin J. J.","year":"2008","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"3878","DOI":"10.1021\/jm8001197","volume":"51","author":"Cheng L. S.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"860","DOI":"10.1016\/j.jmgm.2009.01.003","volume":"27","author":"Tresadern G.","year":"2009","journal-title":"J. Mol. Graphics Modell."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1186\/1758-2946-1-6","volume":"1","author":"Peach M. L.","year":"2009","journal-title":"J. Cheminf."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"2742","DOI":"10.1021\/ci900364w","volume":"49","author":"Kalliokoski T.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"2786","DOI":"10.1021\/ci9001926","volume":"49","author":"Tresadern G.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1186\/1758-2946-1-21","volume":"1","author":"Schierz A. C.","year":"2009","journal-title":"J. Cheminf."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"108","DOI":"10.1021\/ci800249s","volume":"49","author":"Bender A.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"675","DOI":"10.1007\/s10822-010-9365-1","volume":"24","author":"Yongye A. B.","year":"2010","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"2079","DOI":"10.1021\/ci100263p","volume":"50","author":"Venkatraman V.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"941","DOI":"10.1021\/ci7004498","volume":"48","author":"Muchmore S. W.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"1223","DOI":"10.1021\/jm1013677","volume":"54","author":"Swann S. L.","year":"2011","journal-title":"J. Med. Chem."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1016\/j.str.2004.02.031","volume":"12","author":"DePristo M. A.","year":"2004","journal-title":"Structure"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"755","DOI":"10.2174\/156802609789207091","volume":"9","author":"Kolb P.","year":"2009","journal-title":"Curr. Top. Med. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"1141","DOI":"10.1517\/17460441.2010.517832","volume":"5","author":"Bender A.","year":"2010","journal-title":"Expert Opin. Drug Discovery"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"5912","DOI":"10.1021\/jm050362n","volume":"49","author":"Warren G. L.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","volume":"46","author":"Lipinski C. A.","year":"2001","journal-title":"Adv. Drug Delivery Rev."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"244","DOI":"10.1016\/j.cbpa.2007.05.003","volume":"11","author":"Shelat A. A.","year":"2007","journal-title":"Curr. Opin. Chem. Biol."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1149","DOI":"10.1039\/b719372f","volume":"6","author":"Spandl R. J.","year":"2008","journal-title":"Org. Biomol. Chem."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"328","DOI":"10.1111\/j.1747-0285.2011.01100.x","volume":"77","author":"L\u00f3pez-Vallejo F.","year":"2011","journal-title":"Chem. Biol. Drug Des."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"1964","DOI":"10.1126\/science.287.5460.1964","volume":"287","author":"Schreiber S. L.","year":"2000","journal-title":"Science"},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"3124","DOI":"10.1021\/jm701367r","volume":"51","author":"Gozalbes R.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"475","DOI":"10.2174\/138620711795767866","volume":"14","author":"L\u00f3pez-Vallejo F.","year":"2011","journal-title":"Comb. Chem. High Throughput Screening"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"306","DOI":"10.1016\/j.cbpa.2008.03.016","volume":"12","author":"Ganesan A.","year":"2008","journal-title":"Curr. Opin. Chem. Biol."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1016\/S1359-6446(02)02556-4","volume":"8","author":"Owens J.","year":"2003","journal-title":"Drug Discovery Today"},{"key":"ref58\/cit58","unstructured":"CRC Dictionary of Natural Products.http:\/\/www.crcpress.com(accessed October 2010) ."},{"key":"ref59\/cit59","unstructured":"Specs.http:\/\/www.specs.net(accessed October 2010) ."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"679","DOI":"10.1016\/j.drudis.2010.06.003","volume":"15","author":"Clark R. L.","year":"2010","journal-title":"Drug Discovery Today"},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1093\/bioinformatics\/18.1.130","volume":"18","author":"Chen X.","year":"2002","journal-title":"Bioinformatics"},{"key":"ref62\/cit62","unstructured":"National Library of Medicine. ChemIDplus Advanced.http:\/\/chem.sis.nlm.nih.gov\/chemidplus\/(accesed April 2011) ."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"D351","DOI":"10.1093\/nar\/gkm843","volume":"36","author":"Seiler K. P.","year":"2008","journal-title":"Nucleic Acids Res."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1007\/s10822-009-9260-9","volume":"23","author":"Warr W. A,","year":"2009","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"D344","DOI":"10.1093\/nar\/gkm791","volume":"36","author":"Degtyarenko K.","year":"2008","journal-title":"Nucleic Acids Res."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"573","DOI":"10.1104\/pp.105.062687","volume":"138","author":"Girke T.","year":"2005","journal-title":"Plant Physiol."},{"key":"ref67\/cit67","unstructured":"La Chimioth\u00e8que Nationale.http:\/\/chimiotheque-nationale.enscm.fr\/index.php(accessed April 2011) ."},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"2122","DOI":"10.1039\/c0mb00039f","volume":"6","author":"Del Rio A.","year":"2010","journal-title":"Mol. BioSyst."},{"key":"ref69\/cit69","unstructured":"Developmental Therapeutics Program NCI\/NIH.http:\/\/dtp.nci.nih.gov(accessed April 2011) ."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"D901","DOI":"10.1093\/nar\/gkm958","volume":"36","author":"Wishart D. S.","year":"2008","journal-title":"Nucleic Acids Res."},{"key":"ref71\/cit71","unstructured":"GVK BIO Services\/Informatics, Databases GVK BIO.http:\/\/www.gvkbio.com\/informatics.html(accessed April 2011) ."},{"key":"ref72\/cit72","unstructured":"i:lib diverse, inte:ligand.http:\/\/www.inteligand.com(accessed April 2011) ."},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1002\/prot.20512","volume":"60","author":"Hu L. G.","year":"2005","journal-title":"Proteins"},{"key":"ref74\/cit74","doi-asserted-by":"crossref","first-page":"2977","DOI":"10.1021\/jm030580l","volume":"47","author":"Wang R. X.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref75\/cit75","doi-asserted-by":"crossref","first-page":"4111","DOI":"10.1021\/jm048957q","volume":"48","author":"Wang R. X.","year":"2005","journal-title":"J. Med. Chem ."},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"W623","DOI":"10.1093\/nar\/gkp456","volume":"37","author":"Wang Y.","year":"2009","journal-title":"Nucleic Acids Res."},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"412","DOI":"10.1093\/nar\/30.1.412","volume":"30","author":"Chen X.","year":"2002","journal-title":"Nucleic Acids Res."},{"key":"ref78\/cit78","doi-asserted-by":"crossref","first-page":"D787","DOI":"10.1093\/nar\/gkp1014","volume":"38","author":"Zhu F.","year":"2010","journal-title":"Nucleic Acids Res."},{"key":"ref79\/cit79","volume":"6","author":"Chen C. Y.-C.","year":"2011","journal-title":"PLoS ONE"},{"key":"ref80\/cit80","first-page":"223","volume-title":"Chemoinformatics in Drug Discovery","author":"Olah M.","year":"2004"},{"key":"ref81\/cit81","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"Irwin J. J.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"issue":"2","key":"ref82\/cit82","doi-asserted-by":"crossref","first-page":"426","DOI":"10.1021\/ci700380x","volume":"48","author":"Sheridan R. P.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"issue":"3","key":"ref83\/cit83","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1007\/s10822-008-9170-2","volume":"22","author":"Nicholls A.","year":"2008","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"3","key":"ref84\/cit84","doi-asserted-by":"crossref","first-page":"334","DOI":"10.1002\/(SICI)1097-0134(19991115)37:3<334::AID-PROT3>3.0.CO;2-9","volume":"37","author":"Knegtel R. M.","year":"1999","journal-title":"Proteins"},{"issue":"23","key":"ref85\/cit85","doi-asserted-by":"crossref","first-page":"6789","DOI":"10.1021\/jm0608356","volume":"49","author":"Huang N.","year":"2006","journal-title":"Med. Chem."},{"issue":"4","key":"ref86\/cit86","doi-asserted-by":"crossref","first-page":"1504","DOI":"10.1021\/ci700052x","volume":"47","author":"McGaughey G. B.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref87\/cit87","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1007\/s10822-008-9196-5","volume":"22","author":"Jain A. N.","year":"2008","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref88\/cit88","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1021\/ci8002649","volume":"49","author":"Rohrer S. G.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref89\/cit89","doi-asserted-by":"crossref","first-page":"533","DOI":"10.1007\/s10822-011-9440-2","volume":"25","author":"Sushko I.","year":"2011","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref90\/cit90","doi-asserted-by":"crossref","first-page":"3000","DOI":"10.1093\/bioinformatics\/btq556","volume":"26","author":"Walker T.","year":"2010","journal-title":"Bioinformatics"},{"issue":"3","key":"ref91\/cit91","doi-asserted-by":"crossref","first-page":"678","DOI":"10.1021\/ci8004226","volume":"49","author":"Kirchmair J.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"issue":"2","key":"ref92\/cit92","doi-asserted-by":"crossref","first-page":"488","DOI":"10.1021\/ci600426e","volume":"47","author":"Truchon J. F.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref93\/cit93","first-page":"327","volume":"11","author":"Bender A.","year":"2008","journal-title":"Curr. Opin. Drug Discovery Dev."},{"key":"ref94\/cit94","doi-asserted-by":"crossref","first-page":"704","DOI":"10.1021\/ci700099u","volume":"48","author":"Rohrer S. G.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref95\/cit95","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1021\/ci970431+","volume":"38","author":"Gillet V. J.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref96\/cit96","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1021\/ci020055f","volume":"43","author":"Pan Y. P.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref97\/cit97","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1007\/s10822-007-9167-2","volume":"22","author":"Good A. C.","year":"2008","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref98\/cit98","doi-asserted-by":"crossref","first-page":"3256","DOI":"10.1039\/b409865j","volume":"2","author":"Hert J.","year":"2004","journal-title":"Org. Biomol. Chem."},{"key":"ref99\/cit99","first-page":"217","volume-title":"Ann. Rep. in Comput. Chem.","volume":"4","author":"Bolton E. E.","year":"2008"},{"key":"ref100\/cit100","doi-asserted-by":"crossref","first-page":"2168","DOI":"10.1021\/ci900249b","volume":"49","author":"Tiikkainen P.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref101\/cit101","doi-asserted-by":"crossref","first-page":"716","DOI":"10.1002\/cmdc.201000024","volume":"5","author":"Doddareddy M. R.","year":"2010","journal-title":"ChemMedChem"},{"key":"ref102\/cit102","doi-asserted-by":"crossref","first-page":"4477","DOI":"10.1021\/jm030191r","volume":"46","author":"Seidler J.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref103\/cit103","doi-asserted-by":"crossref","first-page":"2719","DOI":"10.1021\/jm901137j","volume":"53","author":"Baell J. B.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref104\/cit104","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."},{"key":"ref105\/cit105","doi-asserted-by":"crossref","first-page":"1653","DOI":"10.1002\/(SICI)1096-987X(19961115)17:14<1653::AID-JCC7>3.0.CO;2-K","volume":"17","author":"Grant J. A.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref106\/cit106","unstructured":"SYBYL; Tripos International: St. Louis, MO, USA."},{"key":"ref107\/cit107","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1016\/S1093-3263(02)00123-7","volume":"21","author":"Pedretti A.","year":"2002","journal-title":"J. Mol. Graphics Modell."},{"key":"ref108\/cit108","doi-asserted-by":"crossref","first-page":"2060","DOI":"10.1002\/(SICI)1096-987X(199712)18:16<2060::AID-JCC10>3.0.CO;2-S","volume":"18","author":"Nobeli I.","year":"1997","journal-title":"J. Comput. Chem."},{"key":"ref109\/cit109","volume-title":"Concepts and Applications of Molecular Similarity","author":"Johnson M. A.","year":"1990"},{"key":"ref110\/cit110","doi-asserted-by":"crossref","first-page":"983","DOI":"10.1021\/ci9800211","volume":"38","author":"Willett P.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref111\/cit111","doi-asserted-by":"crossref","first-page":"3049","DOI":"10.1021\/jm960290n","volume":"39","author":"Patterson D. E.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref112\/cit112","doi-asserted-by":"crossref","first-page":"3204","DOI":"10.1039\/b409813g","volume":"2","author":"Bender A.","year":"2004","journal-title":"Org. Biomol. Chem."},{"key":"ref113\/cit113","doi-asserted-by":"crossref","first-page":"1177","DOI":"10.1021\/ci034231b","volume":"44","author":"Hert J.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref114\/cit114","unstructured":"Dalke Scientific News.http:\/\/www.dalkescientific.com\/writings\/diary\/archive\/2011\/01\/20\/implementing_cactvs_keys.html(accesed June 2011) ."},{"key":"ref115\/cit115","first-page":"123","volume":"24","author":"Breiman L.","year":"1996","journal-title":"Machine Learning"},{"key":"ref116\/cit116","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1007\/3-540-59119-2_166","volume-title":"Proceedings of the Second European Conference on Computational Learning Theory","author":"Feund Y.","year":"1995"},{"key":"ref117\/cit117","doi-asserted-by":"crossref","first-page":"903","DOI":"10.1021\/ci0203702","volume":"42","author":"Agrafiotis D. K.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref118\/cit118","doi-asserted-by":"crossref","first-page":"949","DOI":"10.1021\/ci034013i","volume":"43","author":"Mattioni B. E.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref119\/cit119","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1111\/j.1747-0285.2006.00379.x","volume":"67","author":"Seierstad M.","year":"2006","journal-title":"Chem. Biol. Drug Des."},{"key":"ref120\/cit120","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1023\/A:1008752200506","volume":"20","author":"Ginn C. M. R.","year":"2000","journal-title":"Perspect. Drug Discovery Des."},{"key":"ref121\/cit121","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1021\/ci025596j","volume":"43","author":"Salim N.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref122\/cit122","doi-asserted-by":"crossref","first-page":"276","DOI":"10.1021\/ci0341565","volume":"44","author":"Baurin N.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref123\/cit123","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1021\/ci050296y","volume":"46","author":"Baber J. C.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref124\/cit124","doi-asserted-by":"crossref","first-page":"5100","DOI":"10.1021\/jm990352k","volume":"42","author":"Charifson P. S.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ref125\/cit125","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1002\/prot.10119","volume":"47","author":"Paul N.","year":"2002","journal-title":"Proteins: Struct. Funct. Genet."},{"key":"ref126\/cit126","doi-asserted-by":"crossref","first-page":"533","DOI":"10.1002\/minf.201000050","volume":"29","author":"Chen B.","year":"2010","journal-title":"Mol. Inf."},{"key":"ref127\/cit127","doi-asserted-by":"crossref","first-page":"1143","DOI":"10.1002\/qsar.200610084","volume":"25","author":"Willett P.","year":"2006","journal-title":"QSAR Comb. Sci."},{"key":"ref128\/cit128","doi-asserted-by":"crossref","first-page":"1962","DOI":"10.1002\/jcc.20506","volume":"27","author":"Izrailev S.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref129\/cit129","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1023\/A:1008055202136","volume":"12","author":"Vieth M.","year":"1998","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"6","key":"ref130\/cit130","doi-asserted-by":"crossref","first-page":"2324","DOI":"10.1021\/ci050075s","volume":"46","author":"Renner S.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"issue":"12","key":"ref131\/cit131","doi-asserted-by":"crossref","first-page":"853","DOI":"10.1007\/s10822-009-9302-3","volume":"23","author":"Tawa G. J.","year":"2009","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref132\/cit132","doi-asserted-by":"crossref","first-page":"2182","DOI":"10.1021\/ci700024q","volume":"47","author":"Kirchmair J.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"issue":"10","key":"ref133\/cit133","doi-asserted-by":"crossref","first-page":"2303","DOI":"10.1021\/ci9002415","volume":"49","author":"Griewel A.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref134\/cit134","doi-asserted-by":"crossref","first-page":"2242","DOI":"10.1021\/ci900238a","volume":"49","author":"Bonnet P.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref135\/cit135","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1023\/A:1008007507641","volume":"12","author":"Bostrom J.","year":"1998","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref136\/cit136","doi-asserted-by":"crossref","first-page":"221","DOI":"10.2174\/157340908785747474","volume":"4","author":"Cavasotto C. N.","year":"2008","journal-title":"Curr. Comput.-Aided Drug Des."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci200528d","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,4]],"date-time":"2023-04-04T22:25:46Z","timestamp":1680647146000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci200528d"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,4,6]]},"references-count":136,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2012,4,23]]}},"alternative-id":["10.1021\/ci200528d"],"URL":"https:\/\/doi.org\/10.1021\/ci200528d","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,4,6]]}}}