{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T14:23:52Z","timestamp":1790691832299,"version":"4.1.0"},"reference-count":83,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[2003,5,1]]},"DOI":"10.1021\/ci034013i","type":"journal-article","created":{"date-parts":[[2003,5,27]],"date-time":"2003-05-27T12:44:59Z","timestamp":1054039499000},"page":"949-963","source":"Crossref","is-referenced-by-count":42,"title":["Predicting the Genotoxicity of Secondary and Aromatic Amines Using Data Subsetting To Generate a Model Ensemble"],"prefix":"10.1021","volume":"43","author":[{"given":"Brian E.","family":"Mattioni","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gregory W.","family":"Kauffman","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peter C.","family":"Jurs","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Laura L.","family":"Custer","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Stephen K.","family":"Durham","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Greg M.","family":"Pearl","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2003,4,30]]},"reference":[{"key":"ci034013ib00001\/ci034013ib00001_1","doi-asserted-by":"crossref","first-page":"454","DOI":"10.1016\/S1359-6446(00)01559-2","volume":"5","author":"Johnson D. E.","year":"2000","journal-title":"Drug Discov. Today"},{"key":"ci034013ib00002\/ci034013ib00002_1","first-page":"979","volume":"35","author":"Fink S. I.","year":"1980","journal-title":"Farmaco"},{"key":"ci034013ib00003\/ci034013ib00003_1","doi-asserted-by":"crossref","first-page":"639","DOI":"10.1021\/jm00137a032","volume":"24","author":"Quinn F. R.","year":"1981","journal-title":"J. Med. Chem."},{"key":"ci034013ib00004\/ci034013ib00004_1","first-page":"297","volume":"3","author":"Cronin M. T. D","year":"2000","journal-title":"Curr. Opin. Drug Discov. Devel."},{"key":"ci034013ib00005\/ci034013ib00005_1","first-page":"615","volume":"18","author":"Matthews E. J.","year":"2000","journal-title":"J. Mol. Graph. Model."},{"key":"ci034013ib00006\/ci034013ib00006_1","doi-asserted-by":"crossref","first-page":"255","DOI":"10.2174\/1568026013395074","volume":"1","author":"Pearl G.","year":"2001","journal-title":"Curr. Top. Med. Chem."},{"key":"ci034013ib00007\/ci034013ib00007_1","first-page":"115","volume":"4","author":"Durham S.","year":"2001","journal-title":"Curr. Opin. Drug Discov. Devel."},{"key":"ci034013ib00008\/ci034013ib00008_1","first-page":"507","volume":"400","author":"Richard A. M","year":"1998","journal-title":"Mol. Mech. Mut."},{"key":"ci034013ib00009\/ci034013ib00009_1","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1016\/S0169-409X(02)00012-1","volume":"54","author":"Greene N","year":"2002","journal-title":"Adv. Drug Deliver. Rev."},{"key":"ci034013ib00010\/ci034013ib00010_1","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1177\/096032719101000405","volume":"10","author":"Sanderson D. M.","year":"1991","journal-title":"Hum. Exp. Toxicol."},{"key":"ci034013ib00011\/ci034013ib00011_1","doi-asserted-by":"crossref","first-page":"7321","DOI":"10.1021\/ja00336a004","volume":"106","author":"Klopman G","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"ci034013ib00012\/ci034013ib00012_1","first-page":"228","volume":"79","author":"Woo Y. T.","year":"1995","journal-title":"Toxicol. Lett."},{"key":"ci034013ib00013\/ci034013ib00013_1","doi-asserted-by":"crossref","first-page":"1111","DOI":"10.1021\/ci020366q","volume":"42","author":"Bacha P. A.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci034013ib00014\/ci034013ib00014_1","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1007\/BF01834479","volume":"42","author":"Meyer H","year":"1899","journal-title":"Arch. Exp. Pathol. Pharmakol."},{"key":"ci034013ib00015\/ci034013ib00015_1","volume-title":"Studien uber die Narkosen","author":"Overton E.","year":"1901"},{"key":"ci034013ib00016\/ci034013ib00016_1","volume-title":"The Hydrophobic Fragmental Constant","author":"Rekker R. F.","year":"1977"},{"key":"ci034013ib00017\/ci034013ib00017_1","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1021\/ja01280a022","volume":"59","author":"Hammett L. P","year":"1937","journal-title":"J. Am. Chem. Soc."},{"key":"ci034013ib00018\/ci034013ib00018_1","volume-title":"Steric Effects in Organic Chemistry","author":"Taft R. W.","year":"1956"},{"key":"ci034013ib00019\/ci034013ib00019_1","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1002\/(SICI)1098-2280(1998)32:1<75::AID-EM9>3.0.CO;2-A","volume":"32","author":"Benigni R.","year":"1998","journal-title":"Environ. Mol. Mutagen."},{"key":"ci034013ib00020\/ci034013ib00020_1","volume-title":"Structure\u2212Activity Correlation as a Predictive Tool in Toxicology:\u2009 Fundamentals, Methods, and Applications","author":"Chignell C. F.","year":"1983"},{"key":"ci034013ib00021\/ci034013ib00021_1","volume-title":"Reviews in Computational Chemistry","author":"Lewis D. F. W.","year":"1992"},{"key":"ci034013ib00022\/ci034013ib00022_1","doi-asserted-by":"crossref","first-page":"1545","DOI":"10.1021\/tx010101q","volume":"14","author":"Serra J. R.","year":"2001","journal-title":"Chem. Res. Toxicol."},{"key":"ci034013ib00023\/ci034013ib00023_1","doi-asserted-by":"crossref","first-page":"678","DOI":"10.1021\/tx980273w","volume":"12","author":"Eldred D. V.","year":"1999","journal-title":"Chem. Res. Toxicol."},{"key":"ci034013ib00024\/ci034013ib00024_1","first-page":"115","volume":"204","author":"Ashby J.","year":"1988","journal-title":"Mutat. Res."},{"key":"ci034013ib00025\/ci034013ib00025_1","first-page":"1282","volume":"3","author":"Ashby J.","year":"1982","journal-title":"Carcinogenesis"},{"key":"ci034013ib00026\/ci034013ib00026_1","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1016\/0027-5107(89)90011-0","volume":"211","author":"Kugler-Steigmeier M. E.","year":"1989","journal-title":"Mutat. Res."},{"key":"ci034013ib00027\/ci034013ib00027_1","first-page":"492","volume":"400","author":"Colvin M. E.","year":"1998","journal-title":"Mutat. Res. \u2212 Fundam. Mol. Mech. Mut."},{"key":"ci034013ib00028\/ci034013ib00028_1","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1021\/ar960058b","volume":"33","author":"Newcomb M.","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"ci034013ib00029\/ci034013ib00029_1","first-page":"52","volume":"19","author":"Debnath A. K.","year":"1992","journal-title":"Environ. Mol. Mutagen."},{"key":"ci034013ib00030\/ci034013ib00030_1","first-page":"206","volume":"511","author":"Benigni R.","year":"2002","journal-title":"Mutat. Res. \u2212 Rev. Mutat. Res."},{"key":"ci034013ib00031\/ci034013ib00031_1","doi-asserted-by":"crossref","first-page":"1571","DOI":"10.1093\/carcin\/22.9.1561","volume":"22","author":"Franke R.","year":"2001","journal-title":"Carcinogenesis"},{"key":"ci034013ib00032\/ci034013ib00032_1","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1002\/em.2850240310","volume":"24","author":"Benigni R.","year":"1994","journal-title":"Environ. Mol. Mutagen."},{"key":"ci034013ib00033\/ci034013ib00033_1","first-page":"678","volume":"41","author":"Basak S. C.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci034013ib00034\/ci034013ib00034_1","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1002\/em.10028","volume":"38","author":"Hatch F. T.","year":"2001","journal-title":"Environ. Mol. Mutagen."},{"key":"ci034013ib00035\/ci034013ib00035_1","first-page":"37","volume":"491","author":"Cash G. G","year":"2001","journal-title":"Mutat. Res. \u2212 Gen. Tox. Environ. Mut."},{"key":"ci034013ib00036\/ci034013ib00036_1","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1080\/08927020008022373","volume":"24","author":"Karelson M.","year":"2000","journal-title":"Mol. Simulat."},{"key":"ci034013ib00037\/ci034013ib00037_1","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1002\/(SICI)1521-3838(199901)18:1<03::AID-QSAR3>3.0.CO;2-P","volume":"18","author":"Maran U.","year":"1999","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci034013ib00038\/ci034013ib00038_1","doi-asserted-by":"crossref","first-page":"312","DOI":"10.1016\/0041-008X(80)90117-9","volume":"52","author":"Yuan M.","year":"1980","journal-title":"Toxicol. Appl. Pharmacol."},{"key":"ci034013ib00039\/ci034013ib00039_1","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1021\/jm00135a003","volume":"24","author":"Yuta K.","year":"1981","journal-title":"J. Med. Chem."},{"key":"ci034013ib00040\/ci034013ib00040_1","doi-asserted-by":"crossref","first-page":"797","DOI":"10.1021\/jm00193a009","volume":"22","author":"Chou J. T.","year":"1979","journal-title":"J. Med. Chem."},{"key":"ci034013ib00041\/ci034013ib00041_1","first-page":"349","volume":"3","author":"Jurs P. C.","year":"1983","journal-title":"Fundam. Appl. Toxicol."},{"key":"ci034013ib00042\/ci034013ib00042_1","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1080\/10629369908039170","volume":"10","author":"Eldred D. V.","year":"1999","journal-title":"SAR QSAR Environ. Res."},{"key":"ci034013ib00043\/ci034013ib00043_1","volume-title":"Computer-Assisted Lead Finding and Optimization","author":"Johnson S. R.","year":"1997"},{"key":"ci034013ib00044\/ci034013ib00044_1","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1021\/tx020077w","volume":"16","author":"Serra J. R.","year":"2003","journal-title":"Chem. Res. Toxicol."},{"key":"ci034013ib00045\/ci034013ib00045_1","doi-asserted-by":"crossref","first-page":"343","DOI":"10.1289\/ehp.8561329","volume":"61","author":"Stouch T. R.","year":"1985","journal-title":"Environ. Health Perspec."},{"key":"ci034013ib00046\/ci034013ib00046_1","volume-title":"Predicting the Genotoxicity of Thiophene Derivatives from Molecular Structure. Chem. Res. Toxicol","author":"Mosier P. D.","year":"2003"},{"key":"ci034013ib00047\/ci034013ib00047_1","first-page":"318","volume":"4","author":"Mitchell T.","year":"2001","journal-title":"Curr. Opin. Drug Discov. Devel."},{"key":"ci034013ib00048\/ci034013ib00048_1","doi-asserted-by":"crossref","first-page":"825","DOI":"10.1111\/j.1749-6632.1988.tb30169.x","volume":"534","author":"Hofnung M.","year":"1988","journal-title":"Ann. N. Y. Acad. Sci."},{"key":"ci034013ib00049\/ci034013ib00049_1","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1146\/annurev.genet.34.1.479","volume":"34","author":"Sutton M. D.","year":"2000","journal-title":"Annu. Rev. Genetics"},{"key":"ci034013ib00050\/ci034013ib00050_1","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1016\/0165-1110(93)90019-J","volume":"297","author":"Quillardet P.","year":"1993","journal-title":"Mutat. Res."},{"key":"ci034013ib00051\/ci034013ib00051_1","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1021\/ci00046a002","volume":"25","author":"Carhart R. E.","year":"1985","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci034013ib00052\/ci034013ib00052_1","volume-title":"Computer-Assisted Drug Design","author":"Jurs P. C.","year":"1979"},{"key":"ci034013ib00053\/ci034013ib00053_1","volume-title":"Chemometrics:\u2009 Theory and Application","author":"Stuper A. J.","year":"1977"},{"key":"ci034013ib00054\/ci034013ib00054_1","first-page":"33","volume":"19","author":"Lucasius C. B.","year":"1993","journal-title":"Chemom. Intell. Lab. Sys."},{"key":"ci034013ib00055\/ci034013ib00055_1","first-page":"293","volume":"19","author":"Hibbert D. B","year":"1993","journal-title":"Chemom. Intell. Lab. Sys."},{"key":"ci034013ib00056\/ci034013ib00056_1","first-page":"1287","volume":"34","author":"Luke B. T","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci034013ib00057\/ci034013ib00057_1","unstructured":"Wessel, M. D. Computer-Assisted Development of Quantitative Structure\u2212Property Relationships and Design of Feature Selection Routines. Ph.D. Thesis, Department of Chemistry, The Pennsylvania State University, University Park, PA, 1997."},{"key":"ci034013ib00058\/ci034013ib00058_1","first-page":"27","author":"Cover T. M.","year":"1967","journal-title":"IEEE T Inform. Theory"},{"key":"ci034013ib00059\/ci034013ib00059_1","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1016\/0009-2614(82)80009-2","volume":"89","author":"Balaban A. T","year":"1982","journal-title":"Chem. Phys. Lett."},{"key":"ci034013ib00060\/ci034013ib00060_1","first-page":"277","volume":"39","author":"Gupta S.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci034013ib00061\/ci034013ib00061_1","volume-title":"Molecular Connectivity in Chemistry and Drug Research","author":"Kier L. B.","year":"1976"},{"key":"ci034013ib00062\/ci034013ib00062_1","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1002\/qsar.19850040304","volume":"4","author":"Kier L. B","year":"1985","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci034013ib00063\/ci034013ib00063_1","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1002\/qsar.19860050104","volume":"5","author":"Kier L. B","year":"1986","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci034013ib00064\/ci034013ib00064_1","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1002\/qsar.19860050103","volume":"5","author":"Kier L. B","year":"1986","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci034013ib00065\/ci034013ib00065_1","volume-title":"Molecular Connectivity in Structure\u2212Activity Analysis","author":"Kier L. B.","year":"1986"},{"key":"ci034013ib00066\/ci034013ib00066_1","first-page":"394","volume":"38","author":"Liu S.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci034013ib00067\/ci034013ib00067_1","first-page":"807","volume":"7","author":"Kier L. B.","year":"1990","journal-title":"Pharm. Res."},{"key":"ci034013ib00068\/ci034013ib00068_1","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1021\/ja01193a006","volume":"69","author":"Wiener H","year":"1947","journal-title":"J. Am. Chem. Soc."},{"key":"ci034013ib00069\/ci034013ib00069_1","volume-title":"Physical Chemical Properties of Drugs","author":"Pearlman R. S.","year":"1980"},{"key":"ci034013ib00070\/ci034013ib00070_1","doi-asserted-by":"crossref","first-page":"10407","DOI":"10.1021\/jp953224q","volume":"100","author":"Katritzky A. R.","year":"1996","journal-title":"J. Phys. Chem."},{"key":"ci034013ib00071\/ci034013ib00071_1","first-page":"3909","volume":"107","author":"Dewar M. J. S.","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"ci034013ib00072\/ci034013ib00072_1","volume-title":"v. 6.0","author":"MOPAC"},{"key":"ci034013ib00073\/ci034013ib00073_1","first-page":"105","volume":"4","author":"Stewart J. P. P.","year":"1990","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci034013ib00074\/ci034013ib00074_1","doi-asserted-by":"crossref","first-page":"2329","DOI":"10.1021\/ac00220a013","volume":"62","author":"Stanton D. T.","year":"1990","journal-title":"Anal. Chem."},{"key":"ci034013ib00075\/ci034013ib00075_1","volume-title":"The Hydrogen Bond","author":"Pimentel G. I.","year":"1960"},{"key":"ci034013ib00076\/ci034013ib00076_1","unstructured":"Vinogradov, S. N.; Linnell, R. H.Hydrogen Bonding; Van Nostrand Reinhold:\u2009 New York, 1971."},{"key":"ci034013ib00077\/ci034013ib00077_1","unstructured":"Kauffman, G. W. The Development of Predictive Models for Physical and Biological Properties from Molecular Structure and The Analysis of Data from a Conducting Polymer Chemiresistive Sensor Array. Ph.D. Thesis, Department of Chemistry, The Pennsylvania State University, University Park, PA, 2002."},{"key":"ci034013ib00078\/ci034013ib00078_1","first-page":"1421","volume":"41","author":"Tetko I. V.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci034013ib00079\/ci034013ib00079_1","doi-asserted-by":"crossref","first-page":"1244","DOI":"10.1021\/jm00196a017","volume":"22","author":"Topliss J. G.","year":"1979","journal-title":"J. Med. Chem."},{"key":"ci034013ib00080\/ci034013ib00080_1","first-page":"140","volume":"24","author":"Breiman L.","year":"1996","journal-title":"Machine Learning"},{"key":"ci034013ib00081\/ci034013ib00081_1","first-page":"911","volume":"42","author":"Agrafiotis D. K.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci034013ib00082\/ci034013ib00082_1","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1289\/ehp.8561269","volume":"61","author":"Klopman G","year":"1984","journal-title":"Environ. Health Perspec."},{"key":"ci034013ib00083\/ci034013ib00083_1","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1016\/0027-5107(94)90125-2","volume":"305","author":"Enslein K.","year":"1994","journal-title":"Mutat. Res."}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci034013i","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,18]],"date-time":"2021-10-18T03:02:16Z","timestamp":1634526136000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci034013i"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2003,4,30]]},"references-count":83,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2003,5,1]]}},"alternative-id":["10.1021\/ci034013i"],"URL":"https:\/\/doi.org\/10.1021\/ci034013i","relation":{},"ISSN":["0095-2338"],"issn-type":[{"value":"0095-2338","type":"print"}],"subject":[],"published":{"date-parts":[[2003,4,30]]}}}