{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T00:27:51Z","timestamp":1778891271817,"version":"3.51.4"},"reference-count":56,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2013,3,25]]},"DOI":"10.1021\/ci300566n","type":"journal-article","created":{"date-parts":[[2013,2,22]],"date-time":"2013-02-22T16:38:19Z","timestamp":1361551099000},"page":"623-637","source":"Crossref","is-referenced-by-count":150,"title":["Encoding Protein\u2013Ligand Interaction Patterns in Fingerprints and Graphs"],"prefix":"10.1021","volume":"53","author":[{"given":"J\u00e9r\u00e9my","family":"Desaphy","sequence":"first","affiliation":[{"name":"Laboratory for Therapeutical Innovation, UMR 7200 Universit\u00e9 de Strabsourg\/CNRS, MEDALIS Drug Discovery Center, F-67400 Illkirch, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Eric","family":"Raimbaud","sequence":"additional","affiliation":[{"name":"Chemistry Partnership and Molecular Modeling, Institut de Recherches SERVIER, 125 chemin de Ronde, F-78290 Croissy sur Seine, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pierre","family":"Ducrot","sequence":"additional","affiliation":[{"name":"Chemistry Partnership and Molecular Modeling, Institut de Recherches SERVIER, 125 chemin de Ronde, F-78290 Croissy sur Seine, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Didier","family":"Rognan","sequence":"additional","affiliation":[{"name":"Laboratory for Therapeutical Innovation, UMR 7200 Universit\u00e9 de Strabsourg\/CNRS, MEDALIS Drug Discovery Center, F-67400 Illkirch, France"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2013,3,6]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1111\/j.1747-0285.2010.01007.x","volume":"76","author":"Tan L.","year":"2010","journal-title":"Chem. Biol. Drug. Des."},{"key":"ref2\/cit2","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":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"3251","DOI":"10.1021\/jm9806998","volume":"42","author":"Mason J. S.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ref4\/cit4","first-page":"564","author":"Leslie C.","year":"2002","journal-title":"Pac. Symp. Biocomput."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"176","DOI":"10.1002\/minf.200900081","volume":"29","author":"Rognan D.","year":"2010","journal-title":"Mol. Inf."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1038\/nrd3139","volume":"9","author":"Schneider G.","year":"2010","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"1955","DOI":"10.1021\/ci800229q","volume":"48","author":"Crisman T. J.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"2308","DOI":"10.1021\/ci800322y","volume":"48","author":"Tan L.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"1402","DOI":"10.1021\/ci050006d","volume":"45","author":"Bock J. R.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"1049","DOI":"10.1021\/ci800447g","volume":"49","author":"Weill N.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"2821","DOI":"10.1021\/ci200264h","volume":"51","author":"Wang F.","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1002\/minf.201100026","volume":"30","author":"Weill N.","year":"2011","journal-title":"Mol. Inf."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1021\/jm030331x","volume":"47","author":"Deng Z.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1021\/jm049312t","volume":"48","author":"Chuaqui C.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1021\/jm050381x","volume":"49","author":"Deng Z.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1021\/ci600342e","volume":"47","author":"Marcou G.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1942","DOI":"10.1021\/ci049870g","volume":"44","author":"Kelly M. D.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"686","DOI":"10.1021\/ci050420d","volume":"46","author":"Mpamhanga C. P.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"3222","DOI":"10.1021\/jm8001058","volume":"51","author":"Venhorst J.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1245","DOI":"10.1021\/ci900043r","volume":"49","author":"Perez-Nueno V. I.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1111\/j.1747-0285.2008.00762.x","volume":"73","author":"Schreyer A.","year":"2009","journal-title":"Chem. Biol. Drug. Des."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"1450","DOI":"10.1021\/ci300034x","volume":"52","author":"Weisel M.","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"1324","DOI":"10.1093\/bioinformatics\/btr120","volume":"27","author":"Meslamani J.","year":"2011","journal-title":"Bioinformatics"},{"key":"ref24\/ref24_1","unstructured":"SYBYL, version X2.0; Certara: St-Louis, MO, 2012."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","volume":"50","author":"Rogers D.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref26\/cit26","unstructured":"PipelinePilot, version 8.5; Accelrys Software Inc.: San Diego, CA, 2012."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"1273","DOI":"10.1021\/ci010132r","volume":"42","author":"Durant J. L.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref28\/cit28","unstructured":"MOE, version 2011.10; Chemical Computing Group: Montreal, Quebec, Canada, 2011."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"2287","DOI":"10.1021\/ci300184x","volume":"52","author":"Desaphy J.","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1021\/ci970429i","volume":"38","author":"Lewell X. Q.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref31\/cit31","volume-title":"Current Protocols in Bioinformatics","author":"Tanabe M.","year":"2012"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"726","DOI":"10.1021\/jm061277y","volume":"50","author":"Hartshorn M. J.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref33\/cit33","unstructured":"CCDC\/Astex validation set for docking software,http:\/\/www.ccdc.cam.ac.uk\/products\/life_sciences\/gold\/validation\/astex\/pdb_entries\/(accessed Jan 2013) ."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"6582","DOI":"10.1021\/jm300687e","volume":"55","author":"Mysinger M. M.","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref35\/cit35","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":"ref36\/cit36","unstructured":"ROCS, version 3.1.2; OpenEye Scientific Software: Santa Fe, NM, 2012."},{"key":"ref37\/cit37","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":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"3503","DOI":"10.1021\/j100011a016","volume":"99","author":"Grant J. A.","year":"1995","journal-title":"J. Phys. Chem."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"661","DOI":"10.1007\/s10822-005-9019-x","volume":"19","author":"Nicholls A.","year":"2005","journal-title":"J. Comput.- Aided Mol. Des."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"2534","DOI":"10.1021\/jm049092j","volume":"48","author":"Triballeau N.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"1348","DOI":"10.1093\/bioinformatics\/btq140","volume":"26","author":"Swamidass S. J.","year":"2010","journal-title":"Bioinformatics"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1396","DOI":"10.1021\/ci800064z","volume":"48","author":"Barillari C.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"575","DOI":"10.1145\/362342.362367","volume":"16","author":"Bron C.","year":"1973","journal-title":"Commun. ACM"},{"key":"ref44\/cit44","first-page":"209","volume":"5","author":"Johnston H. C.","year":"1976","journal-title":"Int. J. Parallel. Prog."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"478","DOI":"10.1107\/S0108767305015266","volume":"61","author":"Theobald D. L.","year":"2005","journal-title":"Acta Crystallogr. A"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"499","DOI":"10.1021\/jm020406h","volume":"46","author":"Jain A. N.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"425","DOI":"10.1023\/A:1007996124545","volume":"11","author":"Eldridge M. D.","year":"1997","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref48\/cit48","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":"ref49\/cit49","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":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"D137","DOI":"10.1093\/nar\/gks1059","volume":"41","author":"Wirth M.","year":"2013","journal-title":"Nucleic Acids Res."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1002\/(SICI)1096-9063(199709)51:1<92::AID-PS608>3.0.CO;2-9","volume":"51","author":"Ujvary I.","year":"1997","journal-title":"Pestic. Sci."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1021\/ci990263g","volume":"40","author":"Schuffenhauer A.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"677","DOI":"10.1021\/ci0503964","volume":"46","author":"Wagener M.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1007\/s10822-006-9072-0","volume":"20","author":"Kennewell E. A.","year":"2006","journal-title":"J. Comput.- Aided Mol. Des."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"2031","DOI":"10.1021\/ci3000776","volume":"52","author":"Wood D. J.","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"280","DOI":"10.1021\/ci8003094","volume":"49","author":"Moriaud F.","year":"2009","journal-title":"J. Chem. Inf. Model ."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci300566n","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,5,6]],"date-time":"2024-05-06T11:03:29Z","timestamp":1714993409000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci300566n"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,3,6]]},"references-count":56,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2013,3,25]]}},"alternative-id":["10.1021\/ci300566n"],"URL":"https:\/\/doi.org\/10.1021\/ci300566n","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,3,6]]}}}