{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T16:30:19Z","timestamp":1775061019322,"version":"3.50.1"},"reference-count":37,"publisher":"American Chemical Society (ACS)","issue":"10","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2012,10,22]]},"DOI":"10.1021\/ci300111r","type":"journal-article","created":{"date-parts":[[2012,9,4]],"date-time":"2012-09-04T16:24:53Z","timestamp":1346775893000},"page":"2609-2618","source":"Crossref","is-referenced-by-count":74,"title":["Optimizing Predictive Performance of CASE Ultra Expert System Models Using the Applicability Domains of Individual Toxicity Alerts"],"prefix":"10.1021","volume":"52","author":[{"given":"Suman K.","family":"Chakravarti","sequence":"first","affiliation":[{"name":"Multicase Inc., 23811 Chagrin\rBoulevard, Suite 305, Beachwood, Ohio 44122, United States"}]},{"given":"Roustem D.","family":"Saiakhov","sequence":"additional","affiliation":[{"name":"Multicase Inc., 23811 Chagrin\rBoulevard, Suite 305, Beachwood, Ohio 44122, United States"}]},{"given":"Gilles","family":"Klopman","sequence":"additional","affiliation":[{"name":"Multicase Inc., 23811 Chagrin\rBoulevard, Suite 305, Beachwood, Ohio 44122, United States"},{"name":"Case Western Reserve University,\r10900 Euclid Avenue, Cleveland, Ohio 44106, United States"}]}],"member":"316","published-online":{"date-parts":[[2012,9,18]]},"reference":[{"key":"ref1\/cit1","unstructured":"DSSTox.http:\/\/www.epa.gov\/ncct\/dsstox\/(accessed June 22, 2012) ."},{"key":"ref2\/cit2","unstructured":"ChemIDplus Advanced.http:\/\/chem.sis.nlm.nih.gov\/chemidplus\/(accessed June 22, 2012) ."},{"key":"ref3\/cit3","unstructured":"REACH.http:\/\/ec.europa.eu\/environment\/chemicals\/reach\/reach_intro.htm(accessed June 22, 2012) ."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"529","DOI":"10.1038\/clpt.2011.300","volume":"91","author":"Kruhlak N. L.","year":"2012","journal-title":"Clin. Pharmacol. Ther."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1016\/S0169-409X(02)00012-1","volume":"54","author":"Greene N.","year":"2002","journal-title":"Adv. Drug Delivery Rev."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1023\/A:1025361621494","volume":"17","author":"Dearden J. C.","year":"2003","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1002\/em.20653","volume":"52","author":"Mahadevan B.","year":"2011","journal-title":"Environ. Mol. Mutagen."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"1521","DOI":"10.1021\/ci1000899","volume":"50","author":"Saiakhov R. D.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1016\/S1383-5718(99)00186-2","volume":"465","author":"Grant S. G.","year":"2000","journal-title":"Mutat. Res."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1016\/j.yrtph.2006.11.002","volume":"47","author":"Matthews E. J.","year":"2007","journal-title":"Regul. Toxicol. Pharmacol."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"136","DOI":"10.1016\/j.yrtph.2006.10.001","volume":"47","author":"Matthews E. J.","year":"2007","journal-title":"Regul. Toxicol. Pharmacol."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"2107","DOI":"10.1002\/cbdv.200900133","volume":"6","author":"Marchant C. A.","year":"2009","journal-title":"Chem. Biodiversity"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1177\/026119299702500303","volume":"25","author":"Dearden J. C.","year":"1997","journal-title":"ATLA, Altern. Lab. Anim."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1002\/1521-3838(200205)21:1<23::AID-QSAR23>3.0.CO;2-E","volume":"21","author":"Japertas P.","year":"2002","journal-title":"Quant. Struct.\u2013Act. Relat."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"176","DOI":"10.1002\/qsar.19920110208","volume":"11","author":"Klopman G.","year":"1992","journal-title":"Quant. Struct.\u2013Act. Relat."},{"key":"ref16\/cit16","volume-title":"DEREK for Windows","year":"2007"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"4770","DOI":"10.1021\/jm0302703","volume":"46","author":"Cross K. P.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"7315","DOI":"10.1021\/ja00336a004","volume":"106","author":"Klopman G.","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"ref19\/cit19","first-page":"671","volume":"41","author":"Klopman G.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref20\/cit20","volume-title":"CaseTox","year":"2012"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1016\/S0045-6535(02)00859-7","volume":"51","author":"Klopman G.","year":"2003","journal-title":"Chemosphere"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1016\/S0045-6535(02)00858-5","volume":"51","author":"Klopman G.","year":"2003","journal-title":"Chemosphere"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"312","DOI":"10.1021\/jm040835a","volume":"48","author":"Kazius J.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"975","DOI":"10.1021\/ci1000967","volume":"51","author":"Ellison C. M.","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1177\/026119290503300209","volume":"33","author":"Netzeva T. I.","year":"2005","journal-title":"ATLA, Altern. Lab. Anim."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"694","DOI":"10.1002\/qsar.200610151","volume":"26","author":"Gramatica P.","year":"2007","journal-title":"QSAR Comb. Sci."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1177\/026119290503300510","volume":"33","author":"Nikolova-Jeliazkova N.","year":"2005","journal-title":"ATLA, Altern. Lab. Anim."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1007\/s11030-005-9001-5","volume":"10","author":"Helma. C.","year":"2006","journal-title":"Mol. Diversity"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"2077","DOI":"10.1021\/ci900161g","volume":"49","author":"Hansen K.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1016\/j.yrtph.2005.11.003","volume":"44","author":"Matthews E. J.","year":"2006","journal-title":"Regul. Toxicol. Pharmacol."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/j.yrtph.2005.10.004","volume":"44","author":"Matthews E. J.","year":"2006","journal-title":"Regul. Toxicol. Pharmacol."},{"key":"ref32\/cit32","unstructured":"CDER RCA.http:\/\/www.multicase.com\/news\/cder_rca.htm(accessed June 22, 2012) ."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"379","DOI":"10.1002\/j.1538-7305.1948.tb01338.x","volume":"27","author":"Shannon C. E.","year":"1948","journal-title":"Bell Syst. Tech. J."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"2689","DOI":"10.1021\/jm701399f","volume":"51","author":"Sutherland J. J.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1016\/j.patrec.2005.10.010","volume":"27","author":"Fawcett T.","year":"2006","journal-title":"Pattern Recogn. Lett."},{"key":"ref36\/cit36","first-page":"255","volume":"34","author":"Lijinsky W.","year":"1974","journal-title":"Cancer Res."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"1006","DOI":"10.1002\/qsar.200330831","volume":"22","author":"Nikolova N.","year":"2003","journal-title":"QSAR Comb. Sci."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci300111r","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,5]],"date-time":"2023-04-05T05:45:04Z","timestamp":1680673504000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci300111r"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,9,18]]},"references-count":37,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2012,10,22]]}},"alternative-id":["10.1021\/ci300111r"],"URL":"https:\/\/doi.org\/10.1021\/ci300111r","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,9,18]]}}}