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Chem."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1002\/cmdc.200900469","volume":"5","author":"Rupp M.","year":"2010","journal-title":"ChemMedChem"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"1189","DOI":"10.2174\/1381612053507549","volume":"11","author":"Stahura F. L.","year":"2005","journal-title":"Curr. Pharm. Des."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"1047","DOI":"10.1016\/S1359-6446(02)02483-2","volume":"7","author":"Lyne P. D.","year":"2002","journal-title":"Drug Discovery Today"},{"key":"ref8\/cit8","volume-title":"Concepts and Applications of Molecular Similarity","author":"Johnson M. A.","year":"1990"},{"key":"ref9\/cit9","volume-title":"Handbook of Molecular Descriptors","author":"Todeschini R.","year":"2002"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"1616","DOI":"10.1021\/ja01062a035","volume":"86","author":"Hansch C.","year":"1964","journal-title":"J. Am. Chem. Soc."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1002\/qsar.19840030402","volume":"3","author":"Dunn W. J.","year":"1984","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ref12\/cit12","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":"ref13\/cit13","volume-title":"Proceedings of the 33rd Symposium on the Interface of Computing Science and Statistics","author":"Demiriz A.","year":"2001"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1882","DOI":"10.1021\/ci0341161","volume":"43","author":"Byvatov E.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"407","DOI":"10.1021\/ci600205g","volume":"47","author":"Schwaighofer A.","year":"2007","journal-title":"J. Chem. Inf. 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Model."},{"key":"ref25\/cit25","volume-title":"ICANN: Proceedings of the Ninth International Conference on Artificial Neural Networks","author":"Herbrich R.","year":"1999"},{"key":"ref26\/cit26","volume-title":"KDD: Proceedings of the eighth ACM SIGKDD international conference on Knowledge discovery and data mining","author":"Joachims T.","year":"2002"},{"key":"ref27\/cit27","volume-title":"SIGIR: Proceedings of the Annual ACM Conference on Research and Development in Information Retrieval","author":"J\u00e4rvelin K.","year":"2000"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"502","DOI":"10.1021\/jm000375v","volume":"44","author":"Pearlman D. A.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"1395","DOI":"10.1021\/ci0100144","volume":"41","author":"Sheridan R. P.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref30\/cit30","volume-title":"NIPS: Workshop on Machine Learning for Web Search","author":"Chapelle O.","year":"2007"},{"key":"ref31\/cit31","first-page":"1453","volume":"6","author":"Tsochantaridis I.","year":"2005","journal-title":"J. Mach. Learn. Res."},{"key":"ref32\/cit32","volume-title":"SIGIR: Proceedings of the 30th annual international ACM SIGIR conference on Research and development in information retrieval","author":"Yue Y.","year":"2007"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","unstructured":"Brefeld, U. Scheffer, T.Semi-supervised learning for structured output variables.ICML \u201906: Proceedings of the 23rd international conference on Machine Learning, Pittsburgh, Pennsylvania, 2006; pp145\u2212152.","DOI":"10.1145\/1143844.1143863"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"867","DOI":"10.1089\/cmb.2007.0152","volume":"15","author":"Yu C.-N. J.","year":"2008","journal-title":"J. Comput. Biol."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-2440-0","volume-title":"The Nature of Statistical Learning Theory","author":"Vapnik V.","year":"1995"},{"key":"ref36\/cit36","volume-title":"Advances in Neural Information Processing Systems","author":"Taskar B.","year":"2003"},{"key":"ref37\/cit37","volume-title":"Advances in Neural Information Processing Systems","author":"Drucker H.","year":"1997"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"1000","DOI":"10.1109\/72.788641","volume":"10","author":"Sch\u00f6lkopf B.","year":"1999","journal-title":"IEEE T. Neural Networks"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1288","DOI":"10.1021\/ci0340355","volume":"43","author":"Liu H. X.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"1257","DOI":"10.1021\/ci049965i","volume":"44","author":"Yao X. J.","year":"2004","journal-title":"J. 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