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Chem."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"9523","DOI":"10.1063\/1.477614","volume":"109","author":"Sch\u00fc\u00fcrmann G.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1002\/1521-3838(200211)21:5<457::AID-QSAR457>3.0.CO;2-5","volume":"21","author":"Tehan B. G.","year":"2002","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1002\/1521-3838(200211)21:5<473::AID-QSAR473>3.0.CO;2-D","volume":"21","author":"Tehan B. G.","year":"2002","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"450","DOI":"10.1021\/ci600285n","volume":"47","author":"Jelfs S.","year":"2007","journal-title":"J. Chem. Inf. 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A"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"2129","DOI":"10.1021\/jm950589q","volume":"39","author":"Silverman B. D.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"9270","DOI":"10.1021\/jp055084i","volume":"110","author":"Brown T. N.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"613","DOI":"10.1139\/v96-065","volume":"74","author":"Halle J. C.","year":"1996","journal-title":"Can. J. Chem."},{"key":"ref32\/cit32","first-page":"85","volume-title":"Predicting Chemical Toxicity and Fate.","author":"Sch\u00fc\u00fcrmann G.","year":"2004"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"3902","DOI":"10.1021\/ja00299a024","volume":"107","author":"Dewar M. J. S.","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"ref34\/cit34","unstructured":"Karickhoff, S. W.; Carreira, L. A.; Hilal, S. 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