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Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"2313","DOI":"10.1021\/jm021104i","volume":"46","author":"Zamora I.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"3173","DOI":"10.1021\/jm0613471","volume":"50","author":"Sheridan R. P.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"780","DOI":"10.1021\/jm7009793","volume":"51","author":"Sykes M. J.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1007\/s10822-010-9347-3","volume":"24","author":"Tarcsay A.","year":"2010","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"1227","DOI":"10.2174\/1568026033451998","volume":"3","author":"Vermeulen N. P. E.","year":"2003","journal-title":"Curr. Top. Med. 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Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"1251","DOI":"10.1093\/bioinformatics\/btp140","volume":"25","author":"Zheng M.","year":"2009","journal-title":"Bioinformatics"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"657","DOI":"10.1002\/cmdc.200800384","volume":"4","author":"Hennemann M.","year":"2009","journal-title":"ChemMedChem"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1016\/j.compbiolchem.2008.11.002","volume":"33","author":"Smith J.","year":"2009","journal-title":"Comput. Biol. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1021\/ml100016x","volume":"1","author":"Rydberg P.","year":"2010","journal-title":"ACS Med. Chem. Lett."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1124\/dmd.30.1.7","volume":"30","author":"Jones J. P.","year":"2002","journal-title":"Drug Metab. 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Rev."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/03602530701836662","volume":"40","author":"Brown C. M.","year":"2008","journal-title":"Drug Metab. Rev."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"D237","DOI":"10.1093\/nar\/gkp970","volume":"38","author":"Preissner S.","year":"2009","journal-title":"Nucleic Acids Res."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"667","DOI":"10.1124\/dmd.104.003202","volume":"34","author":"Daher W.","year":"2006","journal-title":"Drug Metab. Dispos."},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/S0090-9556(24)14895-7","volume":"27","author":"Jensen K. G.","year":"1999","journal-title":"Drug Metab. Dispos."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"8503","DOI":"10.1158\/1078-0432.CCR-05-1037","volume":"11","author":"Rudek M. A.","year":"2005","journal-title":"Clin. Cancer Res."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"853","DOI":"10.1080\/00498250500256367","volume":"35","author":"Guo Y.","year":"2005","journal-title":"Xenobiotica"},{"key":"ref71\/cit71","unstructured":"Optibrium FAQs: P450 Models.http:\/\/www.optibrium.com\/community\/faq\/p450-models(accessed October 21, 2011) ."},{"key":"ref72\/cit72","unstructured":"Schr\u00f6dinger Support Center - Documentation.http:\/\/www.schrodinger.com\/supportdocs\/18\/other13\/(accessed October 21, 2011) ."},{"key":"ref73\/cit73","unstructured":"McDonald, J. 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