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Inf. Model."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1109\/TIT.1967.1053964","volume":"13","author":"Cover T. M.","year":"1967","journal-title":"IEEE Trans. Inf. Theory"},{"key":"ref19\/cit19","first-page":"273","volume":"20","author":"Cortes C.","year":"1995","journal-title":"Machine Learning"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"996","DOI":"10.1021\/ci200028n","volume":"51","author":"Cheng F.","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"982","DOI":"10.1021\/ci0500536","volume":"45","author":"Yap C. W.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1021\/ci6002619","volume":"47","author":"Eitrich T.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"2588","DOI":"10.1021\/ci900299a","volume":"49","author":"Michielan L.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"415","DOI":"10.1109\/72.991427","volume":"13","author":"Hsu C.-W.","year":"2002","journal-title":"IEEE Trans. Neural Networks"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"696","DOI":"10.1109\/TNN.2006.872343","volume":"17","author":"Fei B.","year":"2006","journal-title":"IEEE Trans. Neural Networks"},{"key":"ref26\/cit26","first-page":"47","volume":"2","author":"Cheong S.","year":"2004","journal-title":"Neural Inf. Process. Lett. Rev."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"164","DOI":"10.1007\/s10044-004-0213-6","volume":"7","author":"Debnath R.","year":"2004","journal-title":"Pattern Anal. Appl."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1007\/s11030-009-9108-1","volume":"13","author":"Zhang H.","year":"2009","journal-title":"Mol. Divers."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1016\/j.aca.2011.04.019","volume":"705","author":"Dejaegher B.","year":"2011","journal-title":"Anal. Chim. Acta"},{"key":"ref30\/cit30","first-page":"233","volume":"33","author":"Madzarov G.","year":"2009","journal-title":"Informatica"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1016\/j.measurement.2012.06.016","volume":"46","author":"Qu D.","year":"2013","journal-title":"Measurement"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/j.addr.2006.10.008","volume":"59","author":"Kruhlak N. L.","year":"2007","journal-title":"Adv. Drug Delivery Rev."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"248","DOI":"10.1016\/j.mrrev.2008.05.003","volume":"659","author":"Benigni R.","year":"2008","journal-title":"Mutat. Res., Rev. Mutat. Res."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1021\/jm060333s","volume":"50","author":"Jensen B. F.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"2235","DOI":"10.1021\/jm00120a002","volume":"31","author":"Evans B. E.","year":"1988","journal-title":"J. Med. Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"2840","DOI":"10.1021\/ci300400a","volume":"52","author":"Xu C.","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"983","DOI":"10.1021\/tx0499259","volume":"17","author":"Casida J. E.","year":"2004","journal-title":"Chem. Res. Toxicol."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"2314","DOI":"10.1016\/j.fct.2009.06.020","volume":"47","author":"Bhattacharya R.","year":"2009","journal-title":"Food Chem. Toxicol."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"811","DOI":"10.1002\/poc.643","volume":"16","author":"Katritzky A. R.","year":"2003","journal-title":"J. Phys. Org. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"902","DOI":"10.1021\/tx970166m","volume":"11","author":"Cronin M. T.","year":"1998","journal-title":"Chem. Res. Toxicol."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"973","DOI":"10.1016\/S0223-5234(02)01421-6","volume":"37","author":"Andrzejewska M.","year":"2002","journal-title":"Eur. J. Med. Chem."},{"key":"ref42\/cit42","first-page":"879","volume":"54","author":"Stefanska J. 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