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Rev."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"296","DOI":"10.2174\/157489310794072508","volume":"5","author":"Yang P.","year":"2010","journal-title":"Curr. Bioinf."},{"key":"ref22\/cit22","volume-title":"Ensemble Machine Learning: Methods and Applications","author":"Polikar R.","year":"2012"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","DOI":"10.1201\/b12207","volume-title":"Ensemble methods. Foundations and algorithms","author":"Zhou Z.-H.","year":"2012"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","volume":"45","author":"Breiman L.","year":"2001","journal-title":"Machine Learning"},{"key":"ref25\/cit25","volume-title":"Methods for combining heterogeneous sets of classifiers","author":"Bahler D.","year":"2000"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1177\/002029400103400802","volume":"34","author":"Buxton B. F.","year":"2001","journal-title":"Meas. 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Sci."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"3256","DOI":"10.1039\/b409865j","volume":"2","author":"Hert J.","year":"2004","journal-title":"Org. Biomol. Chem."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci700461s","volume":"48","author":"Geppert H.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"958","DOI":"10.1021\/ci4000536","volume":"53","author":"Chang C.-Y.","year":"2013","journal-title":"J. Chem. Inf. Model."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"2196","DOI":"10.1021\/ci800164u","volume":"48","author":"Simmons K.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref41\/cit41","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":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"792","DOI":"10.1021\/ci200615h","volume":"52","author":"Chen B.","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"1859","DOI":"10.1002\/cmdc.200900243","volume":"4","author":"Nisius B.","year":"2009","journal-title":"ChemMedChem"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1186\/1758-2946-5-26","volume":"5","author":"Riniker S.","year":"2013","journal-title":"J. Cheminf."},{"key":"ref45\/cit45","unstructured":"RDKit: Cheminformatics and Machine Learning Software. 2013.http:\/\/www.rdkit.org(accessed November 5, 2013)."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1021\/ci00046a002","volume":"25","author":"Carhart R. E.","year":"1985","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1021\/ci00054a008","volume":"27","author":"Nilakantan R.","year":"1987","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"1","key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"O3","DOI":"10.1186\/1758-2946-3-S1-O3","volume":"3","author":"Landrum G.","year":"2011","journal-title":"J. Cheminf."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","volume":"50","author":"Rogers D.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"297","DOI":"10.2307\/1932409","volume":"26","author":"Dice L. R.","year":"1945","journal-title":"Ecology"},{"key":"ref51\/cit51","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Machine Learning Res."},{"key":"ref52\/cit52","volume-title":"Classification and regression trees","author":"Breiman L.","year":"1984"},{"key":"ref53\/cit53","unstructured":"Chen, C.; Liaw, A.; Breiman, L.Using random forest to learn imbalanced data; 2004."},{"key":"ref54\/cit54","volume-title":"Current Trends in Knowledge Acquisition","author":"Kononenko I.","year":"1990"},{"key":"ref55\/cit55","unstructured":"Langley, P.; Iba, W.; Thomas, K.An analysis of Bayesian classifiers; Proceedings of the 10th National Conference of Artificial Intelligence;AAAI Press: 1992; pp223\u2013228."},{"key":"ref56\/cit56","volume-title":"Learning from Data: Artificial Intelligence and Statistics V","author":"Pazzani M. J.","year":"1996"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1007\/s10822-008-9189-4","volume":"22","author":"Irwin J. J.","year":"2008","journal-title":"J. Comput.-Aided Mol. 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