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Appl."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","unstructured":"Zhang, H.; Berg, A. C. Maire, M.; Malik, J.SVM-KNN: Discriminative Nearest Neighbor Classification for Visual Category Recognition.Proceedings of CVPR 2006, New York, New York, June 17\u201322, 2006; Vol. 2, pp2126\u22122136.","DOI":"10.1109\/CVPR.2006.301"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198538493.001.0001","volume-title":"Neural Networks for Pattern Recognition","author":"Bishop C.","year":"1995"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"182","DOI":"10.1109\/72.363438","volume":"6","author":"Baldi P.","year":"1995","journal-title":"IEEE Trans. Neural Networks"},{"key":"ref18\/cit18","volume-title":"Bioinformatics: the machine learning approach","author":"Baldi P.","year":"2001","edition":"2"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"965","DOI":"10.1021\/ci600397p","volume":"47","author":"Azencott C. A.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1093\/bioinformatics\/bti1055","volume":"21","author":"Swamidass S. J.","year":"2005","journal-title":"Bioinformatics"},{"key":"ref21\/cit21","unstructured":"Agnostic Learning vs. Prior Knowledge Challenge.http:\/\/www.agnostic.inf.ethz.ch\/index.php(accessed Jan 15, 2009) ."},{"key":"ref22\/cit22","unstructured":"DTP - AIDS Antiviral Screen Data.http:\/\/dtp.nci.nih.gov\/docs\/aids\/aids_data.html(accessed Jan 15, 2009) ."},{"key":"ref23\/cit23","unstructured":"HTS Data Mining and Docking Competition.http:\/\/hts.mcmaster.ca\/HTSDataMiningandDockingCompetition.html(accessed Jan 15, 2009) ."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"658","DOI":"10.1177\/1087057105281048","volume":"10","author":"Bender A.","year":"2005","journal-title":"J. Biomol. Screen"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"649","DOI":"10.1177\/1087057105281269","volume":"10","author":"Lang P. T.","year":"2005","journal-title":"J. Biomol. Screen."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"647","DOI":"10.1177\/1087057105281268","volume":"10","author":"Parker C. N.","year":"2005","journal-title":"J. Biomol. Screen."},{"key":"ref27\/cit27","volume-title":"An Introduction to Chemoinformatics","author":"Leach A. R.","year":"2005"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"4133","DOI":"10.1093\/bioinformatics\/bti683","volume":"21","author":"Chen J.","year":"2005","journal-title":"Bioinformatics"},{"key":"ref29\/cit29","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":"ref30\/cit30","volume-title":"Concepts and Applications of Molecular Similarity","author":"Johnson M. A.","year":"1990"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"378","DOI":"10.1021\/ci970437z","volume":"38","author":"Flower D. R.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1023\/A:1016387816342","volume":"16","author":"Raymond J. W.","year":"2001","journal-title":"J. Comput. Aided Mol. Des."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"2098","DOI":"10.1021\/ci700200n","volume":"47","author":"Baldi P.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1007\/s11030-006-9041-5","volume":"10","author":"Hassan M.","year":"2006","journal-title":"Mol. Divers."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"155","DOI":"10.2174\/1386207024607338","volume":"5","author":"Holliday J. D.","year":"2002","journal-title":"Comb. Chem. High Throughput Screen."},{"key":"ref36\/cit36","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":"ref37\/cit37","first-page":"1177","volume":"44","author":"Hert J.","year":"2004","journal-title":"J. Chem. Inf. Model."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"7049","DOI":"10.1021\/jm050316n","volume":"48","author":"Hert J.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref39\/cit39","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":"ref40\/cit40","first-page":"143","volume":"1","author":"Collobert R.","year":"2001","journal-title":"J. Mach. Learn. Res"},{"key":"ref41\/cit41","unstructured":"Veropoulos, K. Campbell, C. Cristianini, N.Controlling the Sensitivity of Support Vector Machines.Proceedings of the International Joint Conference on AI, Stockholm, Sweden, July 31\u2212August 6, 1999; pp55\u221260."},{"key":"ref42\/cit42","unstructured":"Shin, H.; Cho, S.How to Deal with Large Dataset, Class Imbalance and Binary Output in SVM based Response Model.Proceedings of the Korean Data Mining Conference, Seoul, Korea, 2003; pp93\u2212107."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1111\/j.0824-7935.2004.t01-1-00228.x","volume":"20","author":"Estabrooks A.","year":"2004","journal-title":"Comput. Intell."},{"key":"ref44\/cit44","first-page":"74","volume-title":"Proceedings of the 2005 Workshops on Genetic and Evolutionary Computation","author":"Orriols A."},{"key":"ref45\/cit45","first-page":"211","volume":"1","author":"Tipping M. E.","year":"2001","journal-title":"J. Mach. Learn. Res."},{"key":"ref46\/cit46","first-page":"575","volume":"4","author":"Baldi P.","year":"2003","journal-title":"J. Mach. Learn. Res."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"298","DOI":"10.1017\/CBO9780511543494.013","author":"Dybowski R.","year":"2001","journal-title":"Clin. Appl. Artif. Neural Networks"},{"key":"ref48\/cit48","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":"ref49\/cit49","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":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1021\/ci050403o","volume":"46","author":"Dutta D.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref51\/cit51","unstructured":"Probabilities for Support Vector Machines;Smola, A. J.; Bartlett, P.; Scholkopf, B.; Schuurmans, D., Eds.MIT Press:Cambridge, MA, 1999; pp61\u221274."},{"key":"ref52\/cit52","first-page":"91","volume-title":"ICANN 99. Ninth International Conference on Neural Networks","author":"Sollich P.","year":"1999"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"1018","DOI":"10.1109\/72.788642","volume":"10","author":"Kwok J. T. Y.","year":"1999","journal-title":"IEEE Trans. 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