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Sci."},{"key":"ref5\/cit5a","doi-asserted-by":"crossref","first-page":"204","DOI":"10.1021\/ci00032a005","volume":"21","author":"Adamson G. W.","year":"1981","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref5\/cit5b","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1016\/S0003-2670(01)95360-7","volume":"136","author":"Willett P.","year":"1982","journal-title":"Anal. Chim. Acta"},{"key":"ref5\/cit5c","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1016\/S0003-2670(00)80072-0","volume":"151","author":"Rubin V.","year":"1983","journal-title":"Anal. Chim. Acta"},{"key":"ref5\/cit5d","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1021\/ci00041a006","volume":"24","author":"Willett P.","year":"1984","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref5\/cit5e","doi-asserted-by":"crossref","first-page":"572","DOI":"10.1021\/ci9501047","volume":"36","author":"Brown R. D.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref5\/cit5f","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1021\/ci970056l","volume":"38","author":"Reynolds C. H.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref5\/cit5g","doi-asserted-by":"crossref","first-page":"894","DOI":"10.1021\/ci0342674","volume":"44","author":"Holliday J. D.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref5\/cit5h","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1016\/j.theochem.2005.02.030","volume":"727","author":"Rodriguez A.","year":"2005","journal-title":"J. Mol. Struct.: THEOCHEM."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"4183","DOI":"10.1021\/jm0582165","volume":"48","author":"Willett P.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref7\/cit7a","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1021\/ci980003j","volume":"38","author":"Menard P. R.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref7\/cit7b","doi-asserted-by":"crossref","first-page":"5311","DOI":"10.1021\/jm010520k","volume":"45","author":"Xu J.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref7\/cit7c","doi-asserted-by":"crossref","first-page":"1178","DOI":"10.1021\/ci050035o","volume":"45","author":"Luque Ruiz I.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref7\/cit7d","doi-asserted-by":"crossref","first-page":"4358","DOI":"10.1021\/jm040213p","volume":"48","author":"Stahl M.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref7\/cit7e","doi-asserted-by":"crossref","first-page":"3182","DOI":"10.1021\/jm049032d","volume":"48","author":"Wilkens S. J.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref7\/cit7f","doi-asserted-by":"crossref","first-page":"1919","DOI":"10.1021\/ci0600859","volume":"46","author":"Li W.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref7\/cit7g","doi-asserted-by":"crossref","first-page":"2220","DOI":"10.1021\/ci050541d","volume":"46","author":"B\u00f6cker A.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"529","DOI":"10.1517\/17460441.2010.486830","volume":"5","author":"Geppert H.","year":"2010","journal-title":"Expert Opin. Drug Discovery"},{"key":"ref9\/cit9a","doi-asserted-by":"crossref","first-page":"498","DOI":"10.1021\/ci700413a","volume":"48","author":"Haranczyk M.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref9\/cit9b","doi-asserted-by":"crossref","first-page":"183","DOI":"10.3390\/a1020183","volume":"1","author":"Trepalin S.","year":"2008","journal-title":"Algorithms"},{"key":"ref10\/cit10a","doi-asserted-by":"crossref","first-page":"1094","DOI":"10.1021\/ci00021a011","volume":"34","author":"Downs G. M.","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref10\/cit10b","doi-asserted-by":"crossref","first-page":"1193","DOI":"10.1021\/ci8004644","volume":"49","author":"Khalifa A. A.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","DOI":"10.1002\/9783527628766","volume-title":"Molecular Descriptors for Chemoinformatics","author":"Todeschini R.","year":"2009","edition":"2"},{"key":"ref12\/cit12","volume-title":"Nonparametric Statistics for the Behavioral Sciences","author":"Siegel S.","year":"1988"},{"key":"ref13\/cit13a","doi-asserted-by":"crossref","first-page":"19","DOI":"10.3233\/IDA-2000-4103","volume":"4","author":"Talavera L.","year":"2000","journal-title":"Intell. 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Pattern Anal."},{"key":"ref13\/cit13e","doi-asserted-by":"crossref","first-page":"168","DOI":"10.1198\/016214506000000113","volume":"101","author":"Raftery A. E.","year":"2008","journal-title":"J. Am. Stat. Assoc."},{"key":"ref13\/cit13f","doi-asserted-by":"crossref","first-page":"641","DOI":"10.1109\/TKDE.2007.190740","volume":"20","author":"Yanjun L.","year":"2008","journal-title":"IEEE Trans. Knowl. Data"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"807","DOI":"10.1021\/ci0500029","volume":"45","author":"B\u00f6cker A.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref15\/cit15a","doi-asserted-by":"crossref","first-page":"3049","DOI":"10.1021\/jm960290n","volume":"39","author":"Patterson D. E.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref15\/cit15b","doi-asserted-by":"crossref","first-page":"1006","DOI":"10.1002\/qsar.200330831","volume":"22","author":"Nikolova N.","year":"2003","journal-title":"QSAR Comb. Sci."},{"key":"ref16\/cit16a","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1111\/j.2044-8279.1985.tb02625.x","volume":"55","author":"Biggs J. B.","year":"1985","journal-title":"Br. J Educ. Psychol."},{"key":"ref16\/cit16b","doi-asserted-by":"crossref","unstructured":"de Souto, M. C. P.; Prudencio, R. B. C.; Soares, R. G. F.; de Araujo, D. S. A.; Costa, I. G.; Ludermir, T. 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J."},{"key":"ref21\/cit21a","first-page":"310","volume-title":"Dunod d\u00e9cision","author":"Jambu M.","year":"1978"},{"key":"ref21\/cit21b","volume-title":"Cluster Analysis and Data Analysis","author":"Jambu M.","year":"1983"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"29","DOI":"10.2307\/3315012","volume":"7","author":"Dubien J. L.","year":"1979","journal-title":"Can. J. Stat."},{"key":"ref23\/cit23","first-page":"67","volume-title":"Classification and Related Methods of Data Analysis","author":"Batagelj V.","year":"1988"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1111\/j.1469-185X.1982.tb00376.x","volume":"57","author":"Hub\u00e1lek Z.","year":"1982","journal-title":"Biol. Rev."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"354","DOI":"10.1093\/comjnl\/26.4.354","volume":"26","author":"Murtagh F.","year":"1983","journal-title":"Comput. J."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1007\/s11030-006-8697-1","volume":"10","author":"Maldonado A. G.","year":"2006","journal-title":"Mol. Diversity"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"903","DOI":"10.1016\/S1359-6446(02)02411-X","volume":"7","author":"Sheridan R. P.","year":"2002","journal-title":"Drug Discovery Today"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"5541","DOI":"10.1021\/jm0497141","volume":"47","author":"Sutherland J. J.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref29\/cit29a","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1021\/ci600332j","volume":"47","author":"Bruce C. L.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref29\/cit29b","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1021\/ci9003392","volume":"50","author":"Culp M.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref29\/cit29c","unstructured":"Johansson, U.; L\u00f6fstr\u00f6m, T.; Norinder, U.InEvaluating Ensembles on QSAR Classification, Proceedings of the 3rd Sk\u00f6vde Workshop on Information Fusion Topics 2009 (SWIFT 2009), Sk\u00f6vde, Sweden;Johansson, R.; van Laere, J.; Mellin, J., Eds.Univeristy of Sk\u00f6vde:Sk\u00f6vde, Sweden, 2009; pp49\u201354."},{"key":"ref29\/cit29d","unstructured":"S\u00f6nstr\u00f6d, C.; Johansson, U.; Norinder, U.InGenerating Comprehensible QSAR Models, Proceedings of the 3rd Sk\u00f6vde Workshop on Information Fusion Topics 2009 (SWIFT 2009), Sk\u00f6vde, Sweden;Johansson, R.; van Laere, J.; Mellin, J., Eds.University of Sk\u00f6vde:Sk\u00f6vde, Sweden, 2009; pp44\u201348."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1007\/BF01166045","volume":"3","author":"Johnson M. A.","year":"1989","journal-title":"J. Math. Chem."},{"key":"ref31\/cit31a","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1385\/1-59259-802-1:001","volume-title":"Chemoinformatics","volume":"275","author":"Maggiora G. M.","year":"2004"},{"key":"ref31\/cit31b","doi-asserted-by":"crossref","first-page":"1279","DOI":"10.1021\/ci700059g","volume":"47","author":"Agrafiotis D. K.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"3204","DOI":"10.1039\/b409813g","volume":"2","author":"Bender A.","year":"2004","journal-title":"Org. Biomol. Chem."},{"key":"ref33\/cit33","unstructured":"Janecek, A.; Gansterer, W.; Demel, M.; Ecker, G.InOn the Relationship between Feature Selection and Classification Accuracy, Proceedings of the Workshop on New Challenges for Feature Selection in Data Mining and Knowledge Discovery (FSDM 2008), Antwerp, Belgium, September 15, 2008;Saeys, Y.; Liu, H.; Inza, I.; Wehenkel, L.; Van de Peer, Y., Eds.JMLR: Workshop and Conference Proceedings:Antwerp, Belgium, 2008; pp90\u2013105."},{"key":"ref34\/cit34","first-page":"273","volume-title":"New Directions in Statistical Physics: Econophysics, Bioinformatics, and Pattern Recognition","author":"Steinbach M.","year":"2000"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","unstructured":"John, G. H.; Kohavi, R.; Pfleger, K.InIrrelevant Features and the Subset Selection Problem, Proceedings of the Eleventh International Conference on Machine Learning (ICML), Rutgers University, New Brunswick, NJ, USA;Cohen, W. W.; Hirsh, H., Eds.Morgan Kaufman:NJ, 1994; pp121\u2013129.","DOI":"10.1016\/B978-1-55860-335-6.50023-4"},{"key":"ref36\/cit36","volume-title":"Knowing and Guessing: A Quantitative Study of Inference and information","author":"Watanabe S.","year":"1969"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"207","DOI":"10.1002\/qsar.200330860","volume":"23","author":"B\u00f6cker A.","year":"2004","journal-title":"QSAR Comb. Sci."},{"key":"ref38\/cit38a","unstructured":"JChem for Excel, 5.3.8 (166); Budapest, Hungary, 2010."},{"key":"ref38\/cit38b","unstructured":"JChem for Excel is a Microsoft Excel integrated tool enabling scientists to manage and analyze chemical structures and their data. The software is available from ChemAxon Kft. athttp:\/\/www.chemaxon.com(accessed July 27, 2011) ."},{"key":"ref39\/cit39a","doi-asserted-by":"crossref","first-page":"1000","DOI":"10.1021\/ci00020a039","volume":"34","author":"Sadowski J.","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref39\/cit39b","unstructured":"The 3D structure generator CORINA is available from Molecular Networks GmbH athttp:\/\/www.molecular-networks.com(accessed July 27, 2011) ."},{"key":"ref40\/cit40a","unstructured":"DRAGON for Windows, 5.5;Milano,Italy, 2007."},{"key":"ref40\/cit40b","unstructured":"The software for molecular descriptors calculations DRAGON is available from Talete srl athttp:\/\/www.talete.mi.it(accessed July 27, 2011) ."},{"key":"ref41\/cit41a","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1145\/1656274.1656278","volume":"11","author":"Hall M.","year":"2009","journal-title":"SIGKDD Explor. Newsl."},{"key":"ref41\/cit41b","unstructured":"Weka is a collection of machine learning algorithms for data mining tasks. The software Weka v. 3-6-4 is available from the Machine Learning Group at University of Waikato athttp:\/\/www.cs.waikato.ac.nz\/ml\/weka\/(accessed July 27, 2011) ."},{"key":"ref42\/cit42","unstructured":"Hall, M. A.Correlation-Based Feature Subset Selection for Machine Learning. PhD. Thesis,The University of Waikato,Hamilton, New Zealand, 1998."},{"key":"ref43\/cit43a","unstructured":"Podani, J.SYN-TAX2000;Scientia Publishing:Budapest, Hungary, 2001."},{"key":"ref43\/cit43b","unstructured":"The SYN-TAX program package is designed for multivariate data analysis in SYNbiology (or Ecology) and TAXonomy (or Systematics). It is available from request to Professor J\u00e1nos Podani athttp:\/\/ramet.elte.hu\/\u223cpodani\/subindex.html(accessed July 27, 2011) ."},{"key":"ref44\/cit44","first-page":"1","volume":"4","author":"Podani J.","year":"1989","journal-title":"Coenoses"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1007\/978-4-431-65950-1_11","volume-title":"Data Science, Classification and Related Methods","author":"Podani J.","year":"1998"},{"key":"ref46\/cit46","unstructured":"Stein, B.; Meyer zu Eissen, S.; Wi\u00dfbrock, F.InOn Cluster Validity and the Information Need Of users, Proceedings of the 3rd IASTED International Conference on Artificial Intelligence and Applications (AIA 03), Benalm\u00e1dena, Spain;Hanza, M. H., Ed.ACTA Press:Benalm\u00e1dena, Spain, 2003; pp216\u2013221."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"412","DOI":"10.1093\/bioinformatics\/16.5.412","volume":"16","author":"Baldi P.","year":"2000","journal-title":"Bioinformatics"},{"key":"ref48\/cit48","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":"ref49\/cit49","volume-title":"The Supervised Learning No-Free-Lunch Theorems","author":"Wolpert D. H.","year":"2011"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1080\/01621459.1952.10483441","volume":"47","author":"Kruskal W. H.","year":"1952","journal-title":"J. Am. Stat. Assoc."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1080\/00031305.1981.10479327","volume":"35","author":"Conover W. J.","year":"1981","journal-title":"Am. Stat."},{"key":"ref52\/cit52a","first-page":"1","volume":"7","author":"Dem\u0161ar J.","year":"2006","journal-title":"J. Mach. Learn. Res."},{"key":"ref52\/cit52b","first-page":"2677","volume":"9","author":"Garc\u00eda S.","year":"2008","journal-title":"J. Mach. Learn. Res."},{"key":"ref53\/cit53a","doi-asserted-by":"crossref","first-page":"343","DOI":"10.1007\/BF02294699","volume":"44","author":"Milligan G. W.","year":"1979","journal-title":"Psychometrika"},{"key":"ref53\/cit53b","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1007\/BF02293743","volume":"46","author":"Batagelj V.","year":"1981","journal-title":"Psychometrika"},{"key":"ref54\/cit54","first-page":"45","volume":"31","author":"Diday E.","year":"1983","journal-title":"Rev. Stat. Appl."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1016\/j.patrec.2005.10.010","volume":"27","author":"Fawcett T.","year":"2006","journal-title":"Pattern Recogn. Lett."},{"key":"ref56\/cit56a","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1002\/9780470116449.ch6","volume-title":"Reviews in Computational Chemistry","volume":"23","author":"Ivanciuc O.","year":"2007"},{"key":"ref56\/cit56b","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1016\/j.drudis.2007.01.011","volume":"12","author":"Eckert H.","year":"2007","journal-title":"Drug Discovery Today"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci2000083","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,14]],"date-time":"2024-04-14T21:29:24Z","timestamp":1713130164000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci2000083"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,12,9]]},"references-count":93,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2011,12,27]]}},"alternative-id":["10.1021\/ci2000083"],"URL":"https:\/\/doi.org\/10.1021\/ci2000083","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,12,9]]}}}