{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,16]],"date-time":"2026-03-16T11:52:17Z","timestamp":1773661937304,"version":"3.50.1"},"reference-count":46,"publisher":"Springer Science and Business Media LLC","issue":"7","license":[{"start":{"date-parts":[[2001,7,1]],"date-time":"2001-07-01T00:00:00Z","timestamp":993945600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2001,7,1]],"date-time":"2001-07-01T00:00:00Z","timestamp":993945600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2001,7]]},"DOI":"10.1023\/a:1011911204383","type":"journal-article","created":{"date-parts":[[2002,12,23]],"date-time":"2002-12-23T11:29:09Z","timestamp":1040642949000},"page":"649-657","source":"Crossref","is-referenced-by-count":36,"title":["A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism"],"prefix":"10.1007","volume":"15","author":[{"given":"Gy\u00f6rgy M.","family":"Keser\u0171","sequence":"first","affiliation":[]}],"member":"297","reference":[{"key":"355923_CR1","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","volume":"23","author":"C.A. Lipinski","year":"1997","unstructured":"Lipinski, C.A., Lombardo, F., Dominy, B.W. and Feeney, P.J., Adv. Drug Deliv. Rev., 23 (1997) 3.","journal-title":"Adv. Drug Deliv. Rev."},{"key":"355923_CR2","doi-asserted-by":"crossref","first-page":"384","DOI":"10.1016\/S1367-5931(99)80058-1","volume":"3","author":"W.P. Walters","year":"2000","unstructured":"Walters, W.P. and Ajay, Murcko, M.A., Curr. Opin. Chem. Biol., 3 (2000) 384.","journal-title":"Curr. Opin. Chem. Biol."},{"key":"355923_CR3","doi-asserted-by":"crossref","first-page":"411","DOI":"10.1016\/S1367-5931(98)80017-3","volume":"2","author":"M.H. Trabit","year":"1998","unstructured":"Trabit, M.H. and Berman, J., Curr. Opin. Chem. Biol., 2 (1998) 411.","journal-title":"Curr. Opin. Chem. Biol."},{"key":"355923_CR4","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1021\/ci990261w","volume":"40","author":"S.D. Pickett","year":"2000","unstructured":"Pickett, S.D., McLay, I.M. and Clark, D.E., J. Chem. Inf. Comput. Sci., 40 (2000) 263.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"355923_CR5","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/jm970666c","volume":"41","author":"Ajay","year":"1998","unstructured":"Ajay, Walters, W.P., Murcko and, M.A., J. Med. Chem., 41 (1998) 3314.","journal-title":"J. Med. Chem."},{"key":"355923_CR6","doi-asserted-by":"crossref","first-page":"3325","DOI":"10.1021\/jm9706776","volume":"41","author":"J. Sadowski","year":"1998","unstructured":"Sadowski, J. and Kubinyi, H., J. Med. Chem., 41 (1998) 3325.","journal-title":"J. Med. Chem."},{"key":"355923_CR7","doi-asserted-by":"crossref","first-page":"568","DOI":"10.1023\/A:1012188625088","volume":"14","author":"K Palm","year":"1997","unstructured":"Palm, K, Stenberg, P., Luthmann, K. and Arthursson, P., Pharm. Res., 14 (1997) 568.","journal-title":"Pharm. Res."},{"key":"355923_CR8","doi-asserted-by":"crossref","first-page":"4939","DOI":"10.1021\/jm9810102","volume":"41","author":"S. Winiwarter","year":"1998","unstructured":"Winiwarter, S., Bonham, N.M., Ax, F., Hallberg, A. Lennernas, H. and Karlen, A., J. Med. Chem., 41 (1998) 4939.","journal-title":"J. Med. Chem."},{"key":"355923_CR9","doi-asserted-by":"crossref","first-page":"807","DOI":"10.1021\/js9804011","volume":"88","author":"D.E. Clark","year":"1999","unstructured":"Clark, D.E., J. Pharm. Sci., 88 (1999) 807.","journal-title":"J. Pharm. Sci."},{"key":"355923_CR10","doi-asserted-by":"crossref","first-page":"2204","DOI":"10.1021\/jm990968+","volume":"43","author":"P. Crivori","year":"2000","unstructured":"Crivori, P., Cruciani, G., Carrupt, P. A. and Testa, B., J. Med. Chem., 43 (2000) 2204.","journal-title":"J. Med. Chem."},{"key":"355923_CR11","first-page":"535","volume":"3","author":"G.M. Keser\u0171","year":"2000","unstructured":"Keser\u0171, G.M., Moln\u00e1r, L. and Greiner, I., Comb. Chem. & HTS, 3 (2000) 535.","journal-title":"Comb. Chem. & HTS"},{"key":"355923_CR12","doi-asserted-by":"crossref","first-page":"726","DOI":"10.1021\/ci980029a","volume":"38","author":"M.D. Wessel","year":"1998","unstructured":"Wessel, M.D., Jurs, P.C., Tolan, J.W. and Muskal, S.M., J. Chem. Inf. Comput. Sci., 38 (1998) 726.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"355923_CR13","first-page":"2527","volume":"43","author":"F. Yoshida","year":"2000","unstructured":"Yoshida, F. and Topliss, J.G., J. Med. Chem., 43 (2000) 2527.","journal-title":"J. Med. Chem."},{"key":"355923_CR14","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1016\/S1367-5931(99)80056-8","volume":"3","author":"D.A. Smith","year":"1999","unstructured":"Smith, D.A. and van de Waterbeemd, H., Curr. Opin. Chem. Biol., 3 (1999) 373.","journal-title":"Curr. Opin. Chem. Biol."},{"key":"355923_CR15","doi-asserted-by":"crossref","first-page":"762","DOI":"10.1021\/jf980347+","volume":"47","author":"G.M. Keser\u0171","year":"1999","unstructured":"Keser\u0171, G.M., Balogh, G.T., Czudor, I., Karancsi, T., Feh\u00e9r, A. and Bert\u00f3 k, B., J. Agric. Food Chem., 47 (1999) 762.","journal-title":"J. Agric. Food Chem."},{"key":"355923_CR16","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1016\/S0006-2952(00)00335-X","volume":"60","author":"D.F.W. Lewis","year":"2000","unstructured":"Lewis, D.F.W., Biochem. Pharmacol., 60 (2000) 293.","journal-title":"Biochem. Pharmacol."},{"key":"355923_CR17","unstructured":"Metabolite, MDL Information Systems, San Leandro, CA, USA, 1997."},{"key":"355923_CR18","unstructured":"Pallas for Windows 3.0, Metabolic Prediction Module: MetabolExpert 10.0, CompuDrug Chemistry Ltd, USA, 1998."},{"key":"355923_CR19","doi-asserted-by":"crossref","first-page":"4062","DOI":"10.1021\/jm991058v","volume":"42","author":"M.J. de Groot","year":"1999","unstructured":"de Groot, M.J., Ackland, M.J., Horne, V.A., Alex, A.A. and Jones, B.C., J. Med. Chem., 42 (1999) 4062.","journal-title":"J. Med. Chem."},{"key":"355923_CR20","doi-asserted-by":"crossref","first-page":"424","DOI":"10.1016\/S0022-3565(24)35117-1","volume":"291","author":"S. Ekins","year":"1999","unstructured":"Ekins, S., Bravi, G., Wikel, J.H. and Wrighton, S.A., J. Pharmacol. Exp. Ther., 291 (1999) 424.","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"355923_CR21","doi-asserted-by":"crossref","first-page":"2789","DOI":"10.1021\/jm000048n","volume":"43","author":"S. Rao","year":"2000","unstructured":"Rao, S., Aoyama, R., Schrag, M., Trager, W.F., Rettie A. and Jones, J.P., J. Med. Chem. 43 (2000) 2789.","journal-title":"J. Med. Chem."},{"key":"355923_CR22","doi-asserted-by":"crossref","first-page":"2738","DOI":"10.1021\/ja00115a009","volume":"117","author":"D. Harris","year":"1995","unstructured":"Harris, D. and Loew G., J. Am. Chem. Soc., 117 (1995) 2738.","journal-title":"J. Am. Chem. Soc."},{"key":"355923_CR23","doi-asserted-by":"crossref","first-page":"567","DOI":"10.1093\/protein\/9.7.567","volume":"9","author":"M.D. Paulsen","year":"1996","unstructured":"Paulsen, M.D. and Ornstein, R.L., Protein Eng., 9 (1996) 567.","journal-title":"Protein Eng."},{"key":"355923_CR24","doi-asserted-by":"crossref","first-page":"5127","DOI":"10.1021\/ja9639372","volume":"119","author":"G.M. Keser\u0171","year":"1997","unstructured":"Keser\u0171, G.M., Kolossv\u00e1ry, I. and Bert\u00f3 k, B., J. Am. Chem. Soc., 119 (1997) 5127.","journal-title":"J. Am. Chem. Soc."},{"key":"355923_CR25","volume-title":"Cytochrome P450 Structure, Mechanism and Biochemistry","year":"1995","unstructured":"Ortiz de Montellano, P.R. (Ed.) Cytochrome P450 Structure, Mechanism and Biochemistry, Plenum Press, New York, NY, 1995."},{"key":"355923_CR26","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1016\/S1097-2765(00)80408-6","volume":"5","author":"P.A. Williams","year":"2000","unstructured":"Williams, P.A., Cosme, J., Sridhar, V., Johnson, E.F. and McRee, D.E., Mol. Cell, 5 (2000) 121.","journal-title":"Mol. Cell"},{"key":"355923_CR27","doi-asserted-by":"crossref","first-page":"470","DOI":"10.1006\/jmbi.1996.0477","volume":"261","author":"M. Rarey","year":"1996","unstructured":"Rarey, M., Kramer, B., Lengauer, T. and Klebe, G., J. Mol. Biol., 261 (1996) 470.","journal-title":"J. Mol. Biol."},{"key":"355923_CR28","unstructured":"Sybyl version 6.6, Tripos Inc. 1699 South Hanley Road, St. Luis, MI, USA."},{"key":"355923_CR29","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1007\/BF00126743","volume":"8","author":"H.J. B\u00f6hm","year":"1994","unstructured":"B\u00f6hm, H.J., J. Comput. Aid. Mol. Des., 8 (1994) 243.","journal-title":"J. Comput. Aid. Mol. Des."},{"key":"355923_CR30","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/S0022-2836(95)80037-9","volume":"245","author":"G. Jones","year":"1995","unstructured":"Jones, G., Willett, P. and Glen, R.C., J. Mol. Biol., 245 (1995) 43.","journal-title":"J. Mol. Biol."},{"key":"355923_CR31","doi-asserted-by":"crossref","first-page":"791","DOI":"10.1021\/jm980536j","volume":"42","author":"I. Muegge","year":"1999","unstructured":"Muegge, I. and Martin, Y.C., J. Med. Chem., 42 (1999) 791.","journal-title":"J. Med. Chem."},{"key":"355923_CR32","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1002\/jcc.540130412","volume":"13","author":"C. Meng","year":"1992","unstructured":"Meng, C., Shoichet, B.K. and Kuntz, I.D., J. Comp. Chem., 13 (1992) 505.","journal-title":"J. Comp. Chem."},{"key":"355923_CR33","doi-asserted-by":"crossref","first-page":"535","DOI":"10.1016\/S0022-2836(77)80200-3","volume":"112","author":"F.C. Bernstein","year":"1977","unstructured":"Bernstein, F.C., Koetzle, T.F., Williams, G.J.B., Meyer, E.T.J., Brice, M.D., Rodgers, J.R., Kennard, O., Shimanouchi, T. and Tasumi, M., J. Mol. Biol., 112 (1977) 535.","journal-title":"J. Mol. Biol."},{"key":"355923_CR34","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1021\/ci00064a004","volume":"29","author":"A. Rusinko","year":"1989","unstructured":"Rusinko, A., Sheridan, R.P., Nilakatan, R., Haraki, K.S., Bauman, N. and Venkatarahavan, R., J. Chem. Inf. Comput. Sci., 29 (1989) 251.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"355923_CR35","doi-asserted-by":"crossref","first-page":"228","DOI":"10.1002\/(SICI)1097-0134(19991101)37:2<228::AID-PROT8>3.0.CO;2-8","volume":"37","author":"B. Kramer","year":"1999","unstructured":"Kramer, B., Rarey, M. and Lengauer, T., Proteins: Sturct. Funct. Gen., 37 (1999) 228.","journal-title":"Proteins: Sturct. Funct. Gen."},{"key":"355923_CR36","first-page":"167","volume":"13","author":"R.M.A. Knegtel","year":"1999","unstructured":"Knegtel, R.M.A., Bayada, D.M., Engh, R.A., von der Saal, W., Geerestein, V.J. and Grootenhuis, P.D.J., J. Comput. Aid. Drug Des., 13 (1999) 167.","journal-title":"J. Comput. Aid. Drug Des."},{"key":"355923_CR37","first-page":"435","volume":"14","author":"S. Ha","year":"2000","unstructured":"Ha, S., Andreani, R., Robbins, A. and Muegge, I., J. Comput. Aid. Drug Des., 14 (2000) 435.","journal-title":"J. Comput. Aid. Drug Des."},{"key":"355923_CR38","doi-asserted-by":"crossref","first-page":"4759","DOI":"10.1021\/jm001044l","volume":"43","author":"C. Bissantz","year":"2000","unstructured":"Bissantz, C., Folkers, G. and Rognan, D., J. Med. Chem., 43 (2000) 4759.","journal-title":"J. Med. Chem."},{"key":"355923_CR39","doi-asserted-by":"crossref","first-page":"5489","DOI":"10.1021\/ja970349v","volume":"119","author":"J.J. De Voss","year":"1997","unstructured":"De Voss, J.J., Sibbesen, O., Zhang, Z. and Ortiz de Montellano, P.R., J. Am. Chem. Soc., 119 (1997) 5489.","journal-title":"J. Am. Chem. Soc."},{"key":"355923_CR40","doi-asserted-by":"crossref","first-page":"1501","DOI":"10.1016\/S0968-0896(98)00091-1","volume":"6","author":"Z. Zhang","year":"1998","unstructured":"Zhang, Z., Sibbesen, O., Johnson, R.A. and Ortiz de Montellano, P.R., J. Bioorg. Med. Chem., 6 (1998) 1501.","journal-title":"J. Bioorg. Med. Chem."},{"key":"355923_CR41","doi-asserted-by":"crossref","first-page":"759","DOI":"10.1080\/07391102.2000.10506565","volume":"17","author":"G.M. Keser\u0171","year":"2000","unstructured":"Keser\u0171, G.M., Volk, B. and Balogh, G.T., J. Biomol. Struct. Dyn., 17 (2000) 759.","journal-title":"J. Biomol. Struct. Dyn."},{"key":"355923_CR42","unstructured":"Human P450 Metabolism database created by Prof. Slobodan Rendic, Zagreb University, Croatia, available at www.gentest.com\/human_p450_database\/index.html"},{"key":"355923_CR43","unstructured":"Keser\u0171, G.M., in preparation"},{"key":"355923_CR44","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1016\/S1359-6446(97)01163-X","volume":"3","author":"P.W. Walters","year":"1998","unstructured":"Walters, P.W., Stahl, M.T. and Murcko, M.A., Drug Disc. Today, 3 (1998) 160.","journal-title":"Drug Disc. Today"},{"key":"355923_CR45","doi-asserted-by":"crossref","first-page":"5100","DOI":"10.1021\/jm990352k","volume":"42","author":"P.S. Charifson","year":"1999","unstructured":"Charifson, P.S., Corkery, J.J., Murcko, M.A. and Walters, W.P., J. Med. Chem., 42 (1999) 5100.","journal-title":"J. Med. Chem."},{"key":"355923_CR46","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1023\/A:1008068903544","volume":"13","author":"J.R.H. Tame","year":"1999","unstructured":"Tame, J.R.H., J. Comput. Aid. Mol. Des., 13 (1999) 99.","journal-title":"J. Comput. Aid. Mol. Des."}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1023\/A:1011911204383.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1023\/A:1011911204383\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1023\/A:1011911204383.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,6]],"date-time":"2025-06-06T08:44:12Z","timestamp":1749199452000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1023\/A:1011911204383"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2001,7]]},"references-count":46,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2001,7]]}},"alternative-id":["355923"],"URL":"https:\/\/doi.org\/10.1023\/a:1011911204383","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2001,7]]}}}