{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,30]],"date-time":"2025-10-30T22:12:20Z","timestamp":1761862340390},"reference-count":32,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[2004,3,1]]},"DOI":"10.1021\/ci030298n","type":"journal-article","created":{"date-parts":[[2004,3,22]],"date-time":"2004-03-22T13:14:31Z","timestamp":1079961271000},"page":"704-715","source":"Crossref","is-referenced-by-count":40,"title":["ESP:\u2009 A Method To Predict Toxicity and Pharmacological Properties of Chemicals Using Multiple MCASE Databases"],"prefix":"10.1021","volume":"44","author":[{"given":"Gilles","family":"Klopman","sequence":"first","affiliation":[{"name":"Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, and MULTICASE Inc., 23811 Chagrin Boulevard, Suite 305, Beachwood, Ohio 44122"}]},{"given":"Suman K.","family":"Chakravarti","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, and MULTICASE Inc., 23811 Chagrin Boulevard, Suite 305, Beachwood, Ohio 44122"}]},{"given":"Hao","family":"Zhu","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, and MULTICASE Inc., 23811 Chagrin Boulevard, Suite 305, Beachwood, Ohio 44122"}]},{"given":"Julian M.","family":"Ivanov","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, and MULTICASE Inc., 23811 Chagrin Boulevard, Suite 305, Beachwood, Ohio 44122"}]},{"given":"Roustem D.","family":"Saiakhov","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, and MULTICASE Inc., 23811 Chagrin Boulevard, Suite 305, Beachwood, Ohio 44122"}]}],"member":"316","published-online":{"date-parts":[[2004,1,3]]},"reference":[{"key":"ci030298nb00001\/ci030298nb00001_1","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1016\/S1359-6446(97)01163-X","volume":"3","author":"Walters W. P.","year":"1998","journal-title":"Drug Discovery Today"},{"key":"ci030298nb00002\/ci030298nb00002_1","first-page":"364","volume":"31","author":"Ames B. N.","year":"1975","journal-title":"Mutat. Res."},{"key":"ci030298nb00003\/ci030298nb00003_1","first-page":"215","volume":"113","author":"Maron D. M.","year":"1983","journal-title":"Mutat. Res."},{"key":"ci030298nb00004\/ci030298nb00004_1","unstructured":"Gold, L. S.; Slone, T. H.; Ames, B. N. InHandbook of Carcinogenic Potencyand Genotoxicity Databases; Gold, L. S., Zeiger, E., Eds.; CRC Press:\u2009 Boca Raton, FL, 1997; Chapter 3, pp 621\u2212623."},{"key":"ci030298nb00005\/ci030298nb00005_1","doi-asserted-by":"crossref","first-page":"330","DOI":"10.1016\/0027-5107(82)90294-9","volume":"94","author":"Levin D. E.","year":"1982","journal-title":"Mutat. Res."},{"key":"ci030298nb00006\/ci030298nb00006_1","first-page":"260","volume":"412","author":"Prival M. J.","year":"1998","journal-title":"Mutat. Res."},{"key":"ci030298nb00007\/ci030298nb00007_1","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1016\/S0165-1218(96)90092-0","volume":"371","author":"Benigni R.","year":"1996","journal-title":"Mutat. Res."},{"key":"ci030298nb00008\/ci030298nb00008_1","doi-asserted-by":"crossref","first-page":"961","DOI":"10.1021\/ci010250e","volume":"42","author":"Mekapati S. B.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci030298nb00009\/ci030298nb00009_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."},{"key":"ci030298nb00010\/ci030298nb00010_1","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1177\/096032719101000405","volume":"10","author":"Sanderson D. M.","year":"1991","journal-title":"Human Exp. Toxicol."},{"key":"ci030298nb00011\/ci030298nb00011_1","first-page":"228","volume":"79","author":"Woo Y. T.","year":"1995","journal-title":"Toxicol. Lett."},{"key":"ci030298nb00012\/ci030298nb00012_1","doi-asserted-by":"crossref","first-page":"7324","DOI":"10.1021\/ja00336a004","volume":"106","author":"Klopman G","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"ci030298nb00013\/ci030298nb00013_1","doi-asserted-by":"crossref","first-page":"184","DOI":"10.1002\/qsar.19920110208","volume":"11","author":"Klopman G.","year":"1992","journal-title":"Quant. Struct. Act. Relat."},{"key":"ci030298nb00014\/ci030298nb00014_1","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1016\/0027-5107(94)90124-4","volume":"305","author":"Klopman G.","year":"1994","journal-title":"Mutat. Res."},{"key":"ci030298nb00015\/ci030298nb00015_1","first-page":"85","volume":"372","author":"Liu M.","year":"1996","journal-title":"Mutat. Res."},{"key":"ci030298nb00016\/ci030298nb00016_1","doi-asserted-by":"crossref","first-page":"1050","DOI":"10.1289\/ehp.961041050","volume":"104","author":"Zhang Y. P.","year":"1996","journal-title":"Environ. Health. Perspect."},{"key":"ci030298nb00017\/ci030298nb00017_1","doi-asserted-by":"crossref","first-page":"264","DOI":"10.1006\/rtph.1998.1259","volume":"28","author":"Matthews E. J.","year":"1998","journal-title":"Regul. Toxicol. Pharmacol."},{"key":"ci030298nb00018\/ci030298nb00018_1","unstructured":"Gold, L. S.; Slone, T. H.; Ames, B. N. InHandbook of Carcinogenic Potencyand Genotoxicity Databases; Gold, L. S., Zeiger, E., Eds.; CRC Press:\u2009 Boca Raton, FL, 1997; Chapter 3, pp 624\u2212657."},{"key":"ci030298nb00019\/ci030298nb00019_1","doi-asserted-by":"crossref","first-page":"180","DOI":"10.1080\/1062936031000073171","volume":"14","author":"Klopman G.","year":"2003","journal-title":"SAR QSAR Environ. Res."},{"key":"ci030298nb00020\/ci030298nb00020_1","first-page":"459","volume":"51","author":"Klopman G.","year":"2003","journal-title":"Chemosphere"},{"key":"ci030298nb00021\/ci030298nb00021_1","first-page":"468","volume":"51","author":"Klopman G.","year":"2003","journal-title":"Chemosphere"},{"key":"ci030298nb00022\/ci030298nb00022_1","doi-asserted-by":"crossref","first-page":"998","DOI":"10.1021\/jm980451i","volume":"42","author":"Klopman G.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ci030298nb00023\/ci030298nb00023_1","first-page":"1530","volume":"39","author":"So S. S.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci030298nb00024\/ci030298nb00024_1","doi-asserted-by":"crossref","first-page":"2583","DOI":"10.1021\/cr00024a001","volume":"93","author":"Burns J. A.","year":"1993","journal-title":"Chem. Rev."},{"key":"ci030298nb00025\/ci030298nb00025_1","volume-title":"Neural Networks for Chemists:\u2009 An Introduction","author":"Zupan J.","year":"1993"},{"key":"ci030298nb00026\/ci030298nb00026_1","volume-title":"Learning Internal Representations by Error Propagation","volume":"1","author":"Rumelhart D. E.","year":"1986"},{"key":"ci030298nb00027\/ci030298nb00027_1","volume-title":"Introduction to the Theory of Neural Computation","author":"Hertz J.","year":"1991"},{"key":"ci030298nb00028\/ci030298nb00028_1","volume-title":"Adaption in Natural and Artificial Systems","author":"Holland J. H.","year":"1975"},{"key":"ci030298nb00029\/ci030298nb00029_1","volume-title":"Applications of Artificial Intelligence in Chemistry","author":"Cartwright H. M.","year":"1993"},{"key":"ci030298nb00030\/ci030298nb00030_1","unstructured":"van Rooij, A. J. F.; Jain, L. C.; Johnson, R. P.Neural Network Training UsingGenetic Algorithms; World Scientific:\u2009 Singapore, River Edge, NJ, 1996; Vol. 26, Chapter 4, pp 56\u221275."},{"key":"ci030298nb00031\/ci030298nb00031_1","unstructured":"Preussmann, R.; Stewart, B. W. InChemical Carcinogens; Searle, C. E., Ed.; American Chemical Society:\u2009 Washington, DC, 1984; Vol. 2, Chapter 12, pp 653\u2212677."},{"key":"ci030298nb00032\/ci030298nb00032_1","first-page":"923","volume-title":"Chemical Carcinogens","volume":"2","author":"Zedeck M.","year":"1984"}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci030298n","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,3]],"date-time":"2021-10-03T06:52:04Z","timestamp":1633243924000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci030298n"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2004,1,3]]},"references-count":32,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2004,3,1]]}},"alternative-id":["10.1021\/ci030298n"],"URL":"https:\/\/doi.org\/10.1021\/ci030298n","relation":{},"ISSN":["0095-2338"],"issn-type":[{"value":"0095-2338","type":"print"}],"subject":[],"published":{"date-parts":[[2004,1,3]]}}}