{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,23]],"date-time":"2025-10-23T16:42:53Z","timestamp":1761237773393,"version":"3.38.0"},"reference-count":51,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2011,2,28]]},"DOI":"10.1021\/ci100073w","type":"journal-article","created":{"date-parts":[[2011,1,5]],"date-time":"2011-01-05T13:40:58Z","timestamp":1294234858000},"page":"203-213","source":"Crossref","is-referenced-by-count":31,"title":["Large-Scale Learning of Structure\u2212Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics"],"prefix":"10.1021","volume":"51","author":[{"given":"Georg","family":"Hinselmann","sequence":"first","affiliation":[{"name":"Center for Bioinformatics (ZBIT), University of T\u00fcbingen, T\u00fcbingen, Germany"}]},{"given":"Lars","family":"Rosenbaum","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics (ZBIT), University of T\u00fcbingen, T\u00fcbingen, Germany"}]},{"given":"Andreas","family":"Jahn","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics (ZBIT), University of T\u00fcbingen, T\u00fcbingen, Germany"}]},{"given":"Nikolas","family":"Fechner","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics (ZBIT), University of T\u00fcbingen, T\u00fcbingen, Germany"}]},{"given":"Claude","family":"Ostermann","sequence":"additional","affiliation":[{"name":"Nycomed GmbH, Konstanz, Germany"}]},{"given":"Andreas","family":"Zell","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics (ZBIT), University of T\u00fcbingen, T\u00fcbingen, Germany"}]}],"member":"316","published-online":{"date-parts":[[2011,1,5]]},"reference":[{"key":"ref1\/cit1","first-page":"1871","volume":"9","author":"Fan R.-E.","year":"2008","journal-title":"J. Mach. Learn. Res."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"420","DOI":"10.1016\/j.jmgm.2009.10.001","volume":"28","author":"Chen B.","year":"2010","journal-title":"J. Mol. Graphics Modell."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1186\/1752-153X-2-11","volume":"2","author":"Wild D. J.","year":"2008","journal-title":"Chem. Cent. J."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1093\/nar\/gkn923","volume":"37","author":"Wang Y.","year":"2009","journal-title":"Nucleic Acids Res."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"4133","DOI":"10.1093\/bioinformatics\/bti683","volume":"21","author":"Chen J.","year":"2005","journal-title":"Bioinformatics"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"2206","DOI":"10.1021\/ci0496144","volume":"46","author":"Whittle M.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"332","DOI":"10.2174\/138620709788167980","volume":"12","author":"Melville J. L.","year":"2009","journal-title":"Comb. Chem. High Throughput Screening"},{"key":"ref8\/cit8","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."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"401","DOI":"10.1186\/1471-2105-9-401","volume":"9","author":"Han L.","year":"2008","journal-title":"BMC Bioinf."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"756","DOI":"10.1021\/ci8004379","volume":"49","author":"Swamidass S. J.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"593","DOI":"10.1007\/s10822-008-9199-2","volume":"22","author":"Hsieh J.-H.","year":"2008","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref12\/cit12","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":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"1154","DOI":"10.1021\/ci8003978","volume":"49","author":"Mackey M. D.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref14\/cit14","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":"ref15\/cit15","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":"ref16\/cit16","unstructured":"NIH, DTP AIDS Antiviral Screen, 1999.http:\/\/dtp.nci.nih.gov\/(accessed August 25, 2010)."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"2077","DOI":"10.1021\/ci900161g","volume":"49","author":"Hansen K.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref18\/cit18","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":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1186\/1758-2946-1-7","volume":"1","author":"Nasr R.","year":"2009","journal-title":"J. Cheminf."},{"key":"ref20\/cit20","unstructured":"MDL Drug Data Report 2006;Symyx Technologies, Inc.:Sunnyvale, CA, 2006."},{"key":"ref21\/cit21","unstructured":"Kashima, H.; Tsuda, K.; Inokuchi, A.In20th International Conference on Machine Learning;Fawcett, T.; Mishra, N., Eds.; Proceedings of the 20th International Conference on Machine Learning;AAAI Press:Menlo Park, CA, 2003; pp321\u2212328."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1002\/qsar.200510135","volume":"25","author":"Fr\u00f6hlich H.","year":"2006","journal-title":"QSAR Comb. Sci."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"1093","DOI":"10.1016\/j.neunet.2005.07.009","volume":"18","author":"Ralaivola L.","year":"2005","journal-title":"Neural Networks"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"2003","DOI":"10.1021\/ci060138m","volume":"46","author":"Mah\u00e9 P.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"6569","DOI":"10.1021\/jm049611i","volume":"47","author":"Bender A.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1021\/ci025584y","volume":"43","author":"Steinbeck C.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"2111","DOI":"10.2174\/138161206777585274","volume":"12","author":"Steinbeck C.","year":"2006","journal-title":"Curr. Pharm. Des."},{"key":"ref28\/cit28","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":"ref29\/cit29","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":"ref30\/cit30","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."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"471","DOI":"10.1023\/A:1008068904628","volume":"12","author":"Rarey M.","year":"1998","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1007\/s10822-008-9181-z","volume":"22","author":"Clark R. D.","year":"2008","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"1348","DOI":"10.1093\/bioinformatics\/btq140","volume":"26","author":"Swamidass S. J.","year":"2010","journal-title":"Bioinformatics"},{"volume-title":"Learning with Kernels","year":"2002","author":"Sch\u00f6lkopf B.","key":"ref34\/cit34"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"857","DOI":"10.2307\/2528823","volume":"27","author":"Gower J. C.","year":"1971","journal-title":"Biometrics"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"302","DOI":"10.1021\/ci600358f","volume":"47","author":"Swamidass S. J.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"1947","DOI":"10.1021\/ci034160g","volume":"43","author":"Svetnik V.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","unstructured":"Hsieh, C.J.; Chang, K.W.; Lin, C.J.; Keerthi, S. S.; Sundararajan, S.Proceedings of the 25th International Conference on Machine Learning; ICML \u201908;ACM:New York, 2008; pp408\u2212415.","DOI":"10.1145\/1390156.1390208"},{"volume-title":"Mining Massive Data Sets for Security","year":"2008","author":"Bottou L.","key":"ref39\/cit39"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"1906","DOI":"10.1021\/ci034143r","volume":"43","author":"Sutherland J. J.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"1308","DOI":"10.1021\/ci010366a","volume":"41","author":"Oprea T. I.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1035","DOI":"10.1021\/jm0003992","volume":"44","author":"Stahl M.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"2348","DOI":"10.1093\/bioinformatics\/btm341","volume":"23","author":"Chen J. H.","year":"2007","journal-title":"Bioinformatics"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1016\/0898-5529(90)90156-3","volume":"3","author":"Gasteiger J.","year":"1992","journal-title":"Tetrahedron Comput. Methodol."},{"volume-title":"Schr\u00f6dinger MacroModel","year":"2008","key":"ref45\/cit45"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"3256","DOI":"10.1039\/b409865j","volume":"2","author":"Hert J.","year":"2004","journal-title":"Org. Biomol. Chem."},{"key":"ref47\/cit47","unstructured":"Bouckaert, R. R.; Frank, E.InAdvances in Knowledge Discovery and Data Mining, Proceedings of 8th Pacific\u2212Asia Conference,PAKDD 2004;Dai, H.; Srikant, R.; Zhang, C., Eds.Springer:Heidelberg, 2004; Vol. 3056; pp3\u221212."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1145\/1656274.1656278","volume":"11","author":"Hall M.","year":"2009","journal-title":"SIGKDD Explorations"},{"key":"ref49\/cit49","unstructured":"Waldvogel, B.LIBLINEAR Java Port, 2010.http:\/\/github.com\/bwaldvogel\/liblinear-java\/commits\/master(accessed August 25, 2010)."},{"volume-title":"dragonX","year":"2008","key":"ref50\/cit50"},{"key":"ref51\/cit51","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."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci100073w","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,3,1]],"date-time":"2025-03-01T12:30:06Z","timestamp":1740832206000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci100073w"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,1,5]]},"references-count":51,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2011,2,28]]}},"alternative-id":["10.1021\/ci100073w"],"URL":"https:\/\/doi.org\/10.1021\/ci100073w","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2011,1,5]]}}}