{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,19]],"date-time":"2025-10-19T15:14:21Z","timestamp":1760886861528},"reference-count":35,"publisher":"American Chemical Society (ACS)","issue":"5","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[2001,9,1]]},"DOI":"10.1021\/ci000162e","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T04:41:36Z","timestamp":1027658496000},"page":"1286-1294","source":"Crossref","is-referenced-by-count":22,"title":["Prediction of Enzyme Binding:\u2009 Human Thrombin Inhibition Study by Quantum Chemical and Artificial Intelligence Methods Based on X-ray Structures"],"prefix":"10.1021","volume":"41","author":[{"given":"G.","family":"Mlinsek","sequence":"first","affiliation":[{"name":"Laboratory of Molecular Modeling and NMR Spectroscopy and Laboratory of Chemometrics, National Institute of Chemistry, Hajdrihova 19, POB 660, 1001 Ljubljana, Slovenia, and Lek, d.d., Research and Development, Celovska 135, 1526 Ljubljana, Slovenia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M.","family":"Novic","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Modeling and NMR Spectroscopy and Laboratory of Chemometrics, National Institute of Chemistry, Hajdrihova 19, POB 660, 1001 Ljubljana, Slovenia, and Lek, d.d., Research and Development, Celovska 135, 1526 Ljubljana, Slovenia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M.","family":"Hodoscek","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Modeling and NMR Spectroscopy and Laboratory of Chemometrics, National Institute of Chemistry, Hajdrihova 19, POB 660, 1001 Ljubljana, Slovenia, and Lek, d.d., Research and Development, Celovska 135, 1526 Ljubljana, Slovenia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"T.","family":"Solmajer","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Modeling and NMR Spectroscopy and Laboratory of Chemometrics, National Institute of Chemistry, Hajdrihova 19, POB 660, 1001 Ljubljana, Slovenia, and Lek, d.d., Research and Development, Celovska 135, 1526 Ljubljana, Slovenia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2001,5,4]]},"reference":[{"key":"ci000162eb00001\/ci000162eb00001_1","doi-asserted-by":"crossref","first-page":"58","DOI":"10.1016\/0049-3848(93)90002-6","volume":"69","author":"Stubbs M.","year":"1993","journal-title":"Thrombosis Res."},{"key":"ci000162eb00002\/ci000162eb00002_1","first-page":"1075","volume":"5","author":"Rewinkel J. B. M.","year":"1999","journal-title":"Curr. Pharmac. Des."},{"key":"ci000162eb00003\/ci000162eb00003_1","volume-title":"Wiley-VCH:","author":"Structure","year":"1998"},{"key":"ci000162eb00004\/ci000162eb00004_1","doi-asserted-by":"crossref","first-page":"542","DOI":"10.1016\/S0022-2836(77)80200-3","volume":"112","author":"Bernstein F. C.","year":"1977","journal-title":"J. Mol. Biol."},{"key":"ci000162eb00005\/ci000162eb00005_1","volume-title":"Neural Networks in Chemistry and Drug Design","author":"Zupan J.","year":"1999"},{"key":"ci000162eb00006\/ci000162eb00006_1","first-page":"23","volume":"38","author":"Zupan J.","year":"1997","journal-title":"Chem. Intell. Lab. System"},{"key":"ci000162eb00007\/ci000162eb00007_1","doi-asserted-by":"crossref","first-page":"250","DOI":"10.1016\/S0003-2670(99)00079-3","volume":"388","author":"Zupan J.","year":"1999","journal-title":"Anal. Chim. Acta"},{"key":"ci000162eb00008\/ci000162eb00008_1","first-page":"323","volume":"12","author":"Bohm H. J","year":"1998","journal-title":"J. Comput. Aid. Mol. Des."},{"key":"ci000162eb00009\/ci000162eb00009_1","doi-asserted-by":"crossref","first-page":"2554","DOI":"10.1021\/jm970732a","volume":"41","author":"Kubinyi H.","year":"1998","journal-title":"J. Med. Chem."},{"key":"ci000162eb00010\/ci000162eb00010_1","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1021\/jm981062r","volume":"42","author":"Bohm M.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ci000162eb00011\/ci000162eb00011_1","unstructured":"Cramer, R. D.; DePriest, S. A.; Patterson, D. E.; Hecht, P. The Developing Practice of Comparative Molecular Field Analysis. In3DQSAR in Drug Design Theory, Methods and Applications; Kubinyi, H., Ed.; ESCOM:\u2009 Leiden, 1993; pp 443\u2212485."},{"key":"ci000162eb00012\/ci000162eb00012_1","first-page":"1549","volume":"40","author":"Jones-Hertzog D. K.","year":"1997","journal-title":"J. Med. Chem."},{"key":"ci000162eb00013\/ci000162eb00013_1","first-page":"391","volume":"7","author":"Aquist J.","year":"1994","journal-title":"Prot. Eng."},{"key":"ci000162eb00014\/ci000162eb00014_1","first-page":"749","volume":"38","author":"Davis A. M.","year":"1999","journal-title":"Angew. Chem."},{"key":"ci000162eb00015\/ci000162eb00015_1","doi-asserted-by":"crossref","first-page":"1001","DOI":"10.1021\/ci000001a","volume":"40","author":"Oblak M.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci000162eb00016\/ci000162eb00016_1","doi-asserted-by":"crossref","first-page":"10002","DOI":"10.1073\/pnas.96.18.9997","volume":"96","author":"Kuntz I. D.","year":"1999","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ci000162eb00017\/ci000162eb00017_1","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1016\/0968-0896(95)00031-B","volume":"3","author":"Nicklaus M. C.","year":"1995","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ci000162eb00018\/ci000162eb00018_1","doi-asserted-by":"crossref","first-page":"1162","DOI":"10.1021\/bi00004a008","volume":"34","author":"Kline P. C.","year":"1995","journal-title":"Biochemistry"},{"key":"ci000162eb00019\/ci000162eb00019_1","doi-asserted-by":"crossref","first-page":"16083","DOI":"10.1021\/bi990830t","volume":"38","author":"Braunheim B. B.","year":"1999","journal-title":"Biochemistry"},{"key":"ci000162eb00020\/ci000162eb00020_1","doi-asserted-by":"crossref","first-page":"793","DOI":"10.1107\/S0108768199005273","volume":"55","author":"Mochalin I.","year":"1999","journal-title":"Acta Crystallogr."},{"key":"ci000162eb00021\/ci000162eb00021_1","doi-asserted-by":"crossref","first-page":"12103","DOI":"10.1021\/bi980840e","volume":"37","author":"Krishnan R.","year":"1998","journal-title":"Biochemistry"},{"key":"ci000162eb00022\/ci000162eb00022_1","first-page":"8052","volume":"32","author":"Maryanoff B. E.","year":"1993","journal-title":"Biochemistry"},{"key":"ci000162eb00023\/ci000162eb00023_1","first-page":"598","volume":"120","author":"Steiner J. L. R.","year":"1998","journal-title":"J. Am. Chem. Soc."},{"key":"ci000162eb00024\/ci000162eb00024_1","doi-asserted-by":"crossref","first-page":"2839","DOI":"10.1016\/S0006-3495(96)79479-1","volume":"71","author":"Matthews J. H.","year":"1996","journal-title":"Biophys. J."},{"key":"ci000162eb00025\/ci000162eb00025_1","doi-asserted-by":"crossref","first-page":"1383","DOI":"10.1021\/jm980052n","volume":"42","author":"Charles R. S.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ci000162eb00026\/ci000162eb00026_1","doi-asserted-by":"crossref","first-page":"228","DOI":"10.1002\/pro.5560050205","volume":"5","author":"Malley M. F.","year":"1996","journal-title":"Prot. Sci."},{"key":"ci000162eb00027\/ci000162eb00027_1","doi-asserted-by":"crossref","first-page":"20093","DOI":"10.1016\/S0021-9258(18)54894-8","volume":"266","author":"Banner D. W.","year":"1991","journal-title":"J. Biol. Chem."},{"key":"ci000162eb00028\/ci000162eb00028_1","doi-asserted-by":"crossref","first-page":"3901","DOI":"10.1021\/jm00049a008","volume":"37","author":"Hilpert K.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ci000162eb00029\/ci000162eb00029_1","first-page":"20","volume":"246","author":"Tabernero L.","year":"1995","journal-title":"J. Mol. Biol."},{"key":"ci000162eb00030\/ci000162eb00030_1","unstructured":"InsightII Version 97.0; MSI Inc.\u2009 San Diego, CA, 1997."},{"key":"ci000162eb00031\/ci000162eb00031_1","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1002\/jcc.540040211","volume":"4","author":"Brooks B. R.","year":"1983","journal-title":"J. Comput. Chem."},{"key":"ci000162eb00032\/ci000162eb00032_1","doi-asserted-by":"crossref","first-page":"1363","DOI":"10.1002\/jcc.540141112","volume":"14","author":"Schmidt M. W.","year":"1993","journal-title":"Comput. Chem."},{"key":"ci000162eb00033\/ci000162eb00033_1","first-page":"4984","volume":"26","author":"Hecht-Nielsen R.","year":"1987","journal-title":"Appl. Optics"},{"key":"ci000162eb00034\/ci000162eb00034_1","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1016\/S0301-4622(97)00115-4","volume":"70","author":"Lee Y. S.","year":"1998","journal-title":"Biophys. Chem."},{"key":"ci000162eb00035\/ci000162eb00035_1","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1016\/S0003-2670(00)01114-4","volume":"423","author":"Smith B. M.","year":"2000","journal-title":"Anal. Chim. Acta"}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci000162e","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,4]],"date-time":"2021-10-04T07:07:12Z","timestamp":1633331232000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci000162e"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2001,5,4]]},"references-count":35,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2001,9,1]]}},"alternative-id":["10.1021\/ci000162e"],"URL":"https:\/\/doi.org\/10.1021\/ci000162e","relation":{},"ISSN":["0095-2338"],"issn-type":[{"value":"0095-2338","type":"print"}],"subject":[],"published":{"date-parts":[[2001,5,4]]}}}