{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,8]],"date-time":"2025-11-08T12:30:10Z","timestamp":1762605010749},"reference-count":47,"publisher":"American Chemical Society (ACS)","issue":"1","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[2004,1,1]]},"DOI":"10.1021\/ci0341565","type":"journal-article","created":{"date-parts":[[2004,1,26]],"date-time":"2004-01-26T14:00:49Z","timestamp":1075125649000},"page":"276-285","source":"Crossref","is-referenced-by-count":63,"title":["2D QSAR Consensus Prediction for High-Throughput Virtual Screening. An Application to COX-2 Inhibition Modeling and Screening of the NCI Database"],"prefix":"10.1021","volume":"44","author":[{"given":"Nicolas","family":"Baurin","sequence":"first","affiliation":[{"name":"Institut de Chimie Organique et Analytique, UMR 6005, Universit\u00e9 d'Orl\u00e9ans, BP 6759, F-45067 Orl\u00e9ans Cedex 2, France, and Institut de Chimie Pharmaceutique Albert Lespagnol, Universit\u00e9 de Lille 2, BP 83, F-59006 Lille Cedex, France"}]},{"given":"Jean-Christophe","family":"Mozziconacci","sequence":"additional","affiliation":[{"name":"Institut de Chimie Organique et Analytique, UMR 6005, Universit\u00e9 d'Orl\u00e9ans, BP 6759, F-45067 Orl\u00e9ans Cedex 2, France, and Institut de Chimie Pharmaceutique Albert Lespagnol, Universit\u00e9 de Lille 2, BP 83, F-59006 Lille Cedex, France"}]},{"given":"Eric","family":"Arnoult","sequence":"additional","affiliation":[{"name":"Institut de Chimie Organique et Analytique, UMR 6005, Universit\u00e9 d'Orl\u00e9ans, BP 6759, F-45067 Orl\u00e9ans Cedex 2, France, and Institut de Chimie Pharmaceutique Albert Lespagnol, Universit\u00e9 de Lille 2, BP 83, F-59006 Lille Cedex, France"}]},{"given":"Philippe","family":"Chavatte","sequence":"additional","affiliation":[{"name":"Institut de Chimie Organique et Analytique, UMR 6005, Universit\u00e9 d'Orl\u00e9ans, BP 6759, F-45067 Orl\u00e9ans Cedex 2, France, and Institut de Chimie Pharmaceutique Albert Lespagnol, Universit\u00e9 de Lille 2, BP 83, F-59006 Lille Cedex, France"}]},{"given":"Christophe","family":"Marot","sequence":"additional","affiliation":[{"name":"Institut de Chimie Organique et Analytique, UMR 6005, Universit\u00e9 d'Orl\u00e9ans, BP 6759, F-45067 Orl\u00e9ans Cedex 2, France, and Institut de Chimie Pharmaceutique Albert Lespagnol, Universit\u00e9 de Lille 2, BP 83, F-59006 Lille Cedex, France"}]},{"given":"Luc","family":"Morin-Allory","sequence":"additional","affiliation":[{"name":"Institut de Chimie Organique et Analytique, UMR 6005, Universit\u00e9 d'Orl\u00e9ans, BP 6759, F-45067 Orl\u00e9ans Cedex 2, France, and Institut de Chimie Pharmaceutique Albert Lespagnol, Universit\u00e9 de Lille 2, BP 83, F-59006 Lille Cedex, France"}]}],"member":"316","published-online":{"date-parts":[[2003,10,23]]},"reference":[{"key":"ci0341565b00001\/ci0341565b00001_1","doi-asserted-by":"crossref","first-page":"470","DOI":"10.1016\/S1367-5931(00)00229-5","volume":"5","author":"Caron P. R.","year":"2001","journal-title":"Curr. Opin. Chem. Biol."},{"key":"ci0341565b00002\/ci0341565b00002_1","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1016\/S1093-3263(00)00068-1","volume":"18","author":"Labute P","year":"2000","journal-title":"J. Mol. Graph. Model."},{"key":"ci0341565b00003\/ci0341565b00003_1","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1007\/s001090000094","volume":"78","author":"Gilroy D. W.","year":"2000","journal-title":"J. Mol. Med."},{"key":"ci0341565b00004\/ci0341565b00004_1","doi-asserted-by":"crossref","first-page":"110","DOI":"10.1016\/0306-3623(93)90018-S","volume":"24","author":"Futaki N.","year":"1993","journal-title":"Gen. Pharmacol."},{"key":"ci0341565b00005\/ci0341565b00005_1","doi-asserted-by":"crossref","first-page":"648","DOI":"10.1038\/384644a0","volume":"384","author":"Kurumbail R. G.","year":"1996","journal-title":"Nature"},{"key":"ci0341565b00006\/ci0341565b00006_1","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1007\/s004320000225","volume":"127","author":"Dempke W.","year":"2001","journal-title":"J. Cancer Res. Clin. Oncol."},{"key":"ci0341565b00007\/ci0341565b00007_1","first-page":"1952","volume":"29","author":"Steinbach G.","year":"2000","journal-title":"N. Engl. J. Med."},{"key":"ci0341565b00008\/ci0341565b00008_1","doi-asserted-by":"crossref","first-page":"632","DOI":"10.1212\/WNL.48.3.626","volume":"48","author":"Stewart W. F.","year":"1997","journal-title":"Neurology"},{"key":"ci0341565b00009\/ci0341565b00009_1","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1016\/S0167-4943(01)00091-7","volume":"33","author":"Pasinetti G. M","year":"2001","journal-title":"Arch. Gerontology Geriatrics"},{"key":"ci0341565b00010\/ci0341565b00010_1","first-page":"5109","volume":"42","author":"Charifson P. S.","year":"1961","journal-title":"J. Med. Chem."},{"key":"ci0341565b00011\/ci0341565b00011_1","doi-asserted-by":"crossref","first-page":"4767","DOI":"10.1021\/jm001044l","volume":"43","author":"Bissantz C.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ci0341565b00012\/ci0341565b00012_1","doi-asserted-by":"crossref","first-page":"1042","DOI":"10.1021\/jm0003992","volume":"44","author":"Stahl M.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ci0341565b00013\/ci0341565b00013_1","doi-asserted-by":"crossref","first-page":"3230","DOI":"10.1021\/jm0101343","volume":"44","author":"Chavatte P.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ci0341565b00014\/ci0341565b00014_1","first-page":"1560","volume":"41","author":"Kauffman G. W.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0341565b00015\/ci0341565b00015_1","doi-asserted-by":"crossref","first-page":"484","DOI":"10.1042\/bj3050479","volume":"305","author":"Gierse J. K.","year":"1995","journal-title":"Biochem. J."},{"key":"ci0341565b00016\/ci0341565b00016_1","first-page":"266","volume":"39","author":"Huang H. C.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci0341565b00017\/ci0341565b00017_1","first-page":"1633","volume":"40","author":"Khanna I. K.","year":"1997","journal-title":"J. Med. Chem."},{"key":"ci0341565b00018\/ci0341565b00018_1","first-page":"1647","volume":"40","author":"Khanna I. K.","year":"1997","journal-title":"J. Med. Chem."},{"key":"ci0341565b00019\/ci0341565b00019_1","doi-asserted-by":"crossref","first-page":"3185","DOI":"10.1021\/jm0000719","volume":"43","author":"Khanna I. K.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ci0341565b00020\/ci0341565b00020_1","first-page":"3881","volume":"37","author":"Reitz D. B.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ci0341565b00021\/ci0341565b00021_1","first-page":"4578","volume":"38","author":"Li J. J.","year":"1995","journal-title":"J. Med. Chem."},{"key":"ci0341565b00022\/ci0341565b00022_1","first-page":"1856","volume":"39","author":"Li J. J.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci0341565b00023\/ci0341565b00023_1","doi-asserted-by":"crossref","first-page":"1365","DOI":"10.1021\/jm960803q","volume":"40","author":"Penning T. D.","year":"1997","journal-title":"J. Med. Chem."},{"key":"ci0341565b00024\/ci0341565b00024_1","first-page":"777","volume":"43","author":"Talley J. J.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ci0341565b00025\/ci0341565b00025_1","volume-title":"MOE","year":"2000"},{"key":"ci0341565b00026\/ci0341565b00026_1","first-page":"755","volume":"17","author":"Halgren T. A.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ci0341565b00027\/ci0341565b00027_1","doi-asserted-by":"crossref","first-page":"873","DOI":"10.1021\/ci990307l","volume":"39","author":"Wildman S. A.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0341565b00028\/ci0341565b00028_1","doi-asserted-by":"crossref","first-page":"3228","DOI":"10.1016\/0040-4020(80)80168-2","volume":"36","author":"Gasteiger J.","year":"1980","journal-title":"Tetrahedron"},{"key":"ci0341565b00030\/ci0341565b00030_1","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1016\/0169-7439(92)80076-G","volume":"16","author":"Marengo E.","year":"1992","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"ci0341565b00031\/ci0341565b00031_1","series-title":"Lecture Notes in Statistics No. 118","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4612-0745-0","volume-title":"Bayesian Learning for Neural Networks","author":"Neal R.","year":"1996"},{"key":"ci0341565b00032\/ci0341565b00032_1","first-page":"254","volume-title":"Models of Neural Networks III","author":"MacKay D. J. C.","year":"1994"},{"key":"ci0341565b00033\/ci0341565b00033_1","doi-asserted-by":"crossref","first-page":"1430","DOI":"10.1021\/ci000450a","volume":"40","author":"Burden F. R.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0341565b00034\/ci0341565b00034_1","unstructured":"Neal, R. M. Software for flexible Bayesian modeling (version of 2000-08-21), available athttp:\/\/www.cs.toronto.edu\/\u223cradford."},{"key":"ci0341565b00035\/ci0341565b00035_1","doi-asserted-by":"crossref","first-page":"194","DOI":"10.1021\/ci980033m","volume":"40","author":"Zheng W.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0341565b00036\/ci0341565b00036_1","first-page":"3226","volume":"42","author":"Hoffman B.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ci0341565b00037\/ci0341565b00037_1","doi-asserted-by":"crossref","first-page":"258","DOI":"10.1021\/ci970095x","volume":"38","author":"Zheng W.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0341565b00039\/ci0341565b00039_1","doi-asserted-by":"crossref","first-page":"1135","DOI":"10.1021\/jm00390a003","volume":"30","author":"Hellberg S.","year":"1987","journal-title":"J. Med. Chem."},{"key":"ci0341565b00040\/ci0341565b00040_1","doi-asserted-by":"crossref","first-page":"619","DOI":"10.1007\/BF00124364","volume":"7","author":"Bush B.","year":"1993","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci0341565b00041\/ci0341565b00041_1","volume-title":"Proceedings of the international joint conference on Neural Networks; Baltimore","author":"Kohonen T."},{"key":"ci0341565b00042\/ci0341565b00042_1","volume-title":"FIN-02150 Espoo","author":"Kohonen T.","year":"1996"},{"key":"ci0341565b00043\/ci0341565b00043_1","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1007\/BF00337288","volume":"43","author":"Kohonen T","year":"1982","journal-title":"Biol. Cybern."},{"key":"ci0341565b00044\/ci0341565b00044_1","volume-title":"FIN-02150 Espoo","author":"Kohonen T.","year":"1996"},{"key":"ci0341565b00045\/ci0341565b00045_1","volume-title":"Introduction \u00e0 la biostatistique","author":"Valleron A.-J.","year":"1998"},{"key":"ci0341565b00046\/ci0341565b00046_1","volume-title":"Advances in Knowledge Discovery and Data Mining","author":"Elder J. F.","year":"1996"},{"key":"ci0341565b00047\/ci0341565b00047_1","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1021\/ci000150t","volume":"41","author":"Voigt J. H.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0341565b00048\/ci0341565b00048_1","volume-title":"The file NCI_aug00_2D. sdz was downloaded","year":"2001"},{"key":"ci0341565b00049\/ci0341565b00049_1","first-page":"1224","volume":"34","author":"Milne G. W. A.","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci0341565","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,13]],"date-time":"2021-10-13T01:00:41Z","timestamp":1634086841000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci0341565"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2003,10,23]]},"references-count":47,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2004,1,1]]}},"alternative-id":["10.1021\/ci0341565"],"URL":"https:\/\/doi.org\/10.1021\/ci0341565","relation":{},"ISSN":["0095-2338"],"issn-type":[{"value":"0095-2338","type":"print"}],"subject":[],"published":{"date-parts":[[2003,10,23]]}}}