{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,4]],"date-time":"2026-03-04T10:16:19Z","timestamp":1772619379059,"version":"3.50.1"},"reference-count":31,"publisher":"American Chemical Society (ACS)","issue":"6","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[2004,11,1]]},"DOI":"10.1021\/ci049860f","type":"journal-article","created":{"date-parts":[[2004,11,22]],"date-time":"2004-11-22T05:35:58Z","timestamp":1101101758000},"page":"2145-2156","source":"Crossref","is-referenced-by-count":76,"title":["The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data"],"prefix":"10.1021","volume":"44","author":[{"given":"G.","family":"Harper","sequence":"first","affiliation":[{"name":"GlaxoSmithKline, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"G. S.","family":"Bravi","sequence":"additional","affiliation":[{"name":"GlaxoSmithKline, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S. D.","family":"Pickett","sequence":"additional","affiliation":[{"name":"GlaxoSmithKline, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"J.","family":"Hussain","sequence":"additional","affiliation":[{"name":"GlaxoSmithKline, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"D. V. S.","family":"Green","sequence":"additional","affiliation":[{"name":"GlaxoSmithKline, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2004,9,4]]},"reference":[{"key":"ci049860fb00001\/ci049860fb00001_1","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1021\/ci025592e","volume":"43","author":"Gillet V. J.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00002\/ci049860fb00002_1","doi-asserted-by":"crossref","first-page":"356","DOI":"10.1021\/ci0255937","volume":"43","author":"Barker E. J.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00003\/ci049860fb00003_1","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1021\/ci00002a011","volume":"31","author":"Gillet V. J.","year":"1991","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00004\/ci049860fb00004_1","doi-asserted-by":"crossref","first-page":"643","DOI":"10.1021\/ci00010a009","volume":"32","author":"Takahashi Y.","year":"1992","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00005\/ci049860fb00005_1","doi-asserted-by":"crossref","first-page":"140","DOI":"10.1021\/ci00017a016","volume":"34","author":"Fisanick W.","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00006\/ci049860fb00006_1","first-page":"40","volume":"22","author":"Good A. C.","year":"2003","journal-title":"J. Mol. Graphics Modell."},{"key":"ci049860fb00007\/ci049860fb00007_1","doi-asserted-by":"crossref","first-page":"584","DOI":"10.1021\/ci9501047","volume":"36","author":"Brown R. D.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00008\/ci049860fb00008_1","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1021\/ci960373c","volume":"37","author":"Brown R. D.","year":"1997","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00009\/ci049860fb00009_1","doi-asserted-by":"crossref","first-page":"1229","DOI":"10.1021\/jm960352+","volume":"40","author":"Matter H","year":"1997","journal-title":"J. Med. Chem."},{"key":"ci049860fb00010\/ci049860fb00010_1","doi-asserted-by":"crossref","first-page":"1223","DOI":"10.1021\/ci960039g","volume":"36","author":"Pickett S. D.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00011\/ci049860fb00011_1","doi-asserted-by":"crossref","first-page":"584","DOI":"10.1021\/ci9501047","volume":"36","author":"Brown R. D.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00012\/ci049860fb00012_1","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1021\/ci990261w","volume":"40","author":"Pickett S. D.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00013\/ci049860fb00013_1","doi-asserted-by":"crossref","first-page":"127","DOI":"10.1021\/ci950274j","volume":"36","author":"Kearsley S. K.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00014\/ci049860fb00014_1","doi-asserted-by":"crossref","first-page":"2896","DOI":"10.1002\/(SICI)1521-3773(19991004)38:19<2896::AID-ANIE2896>3.0.CO;2-3","volume":"38","author":"Scheider G.","year":"1999","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"ci049860fb00015\/ci049860fb00015_1","doi-asserted-by":"crossref","first-page":"136","DOI":"10.1021\/ci950275b","volume":"36","author":"Sheridan R. P.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049860fb00016\/ci049860fb00016_1","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1023\/A:1008068904628","volume":"12","author":"Rarey M.","year":"1998","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049860fb00018\/ci049860fb00018_1","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9780511574931","volume-title":"Algorithms on Strings, Trees and Sequences:\u2009 Computer Science and Computational Biology","author":"Gusfield D.","year":"1997"},{"key":"ci049860fb00019\/ci049860fb00019_1","volume-title":"Daylight Theory Manual Daylight 4.82","author":"James C. A.","year":"2003"},{"key":"ci049860fb00021\/ci049860fb00021_1","unstructured":"Sanofi:\u2009 EP658546 1994."},{"key":"ci049860fb00022\/ci049860fb00022_1","doi-asserted-by":"crossref","first-page":"1323","DOI":"10.1016\/S0006-2952(00)00447-0","volume":"60","author":"Meschler J. P.","year":"2000","journal-title":"Biochem. Pharmacol."},{"key":"ci049860fb00023\/ci049860fb00023_1","unstructured":"Eli Lilly and Company:\u2009 WO9602248 1996."},{"key":"ci049860fb00024\/ci049860fb00024_1","unstructured":"Aventis Pharma S. A.\u2009 WO001609 2000."},{"key":"ci049860fb00025\/ci049860fb00025_1","unstructured":"Merck & Co., Inc.\u2009 WO03007887 2003."},{"key":"ci049860fb00026\/ci049860fb00026_1","unstructured":"Sanofi:\u2009 WO9719063 1997."},{"key":"ci049860fb00027\/ci049860fb00027_1","unstructured":"Bayer Pharmaceuticals Corporation:\u2009 WO0340107 2003."},{"key":"ci049860fb00028\/ci049860fb00028_1","unstructured":"Virginia Commonwealth University; Organix, Inc.\u2009 US6509367 2003."},{"key":"ci049860fb00029\/ci049860fb00029_1","unstructured":"Solvay Pharmaceuticals B.V.\u2009 WO03027076 2003."},{"key":"ci049860fb00030\/ci049860fb00030_1","unstructured":"Solvay Pharmaceuticals B.V.\u2009 WO0170700 2001."},{"key":"ci049860fb00031\/ci049860fb00031_1","unstructured":"AstraZeneca AB:\u2009 WO03051850 2003."},{"key":"ci049860fb00032\/ci049860fb00032_1","doi-asserted-by":"crossref","first-page":"2893","DOI":"10.1021\/jm9602928","volume":"39","author":"Bemis G. W.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci049860fb00033\/ci049860fb00033_1","volume-title":"221st National Meeting of the American Chemical Society; American Chemical Society:\u2009 San Diego, CA","author":"Leach A. R."}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci049860f","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,12]],"date-time":"2021-10-12T22:49:16Z","timestamp":1634078956000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci049860f"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2004,9,4]]},"references-count":31,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2004,11,1]]}},"alternative-id":["10.1021\/ci049860f"],"URL":"https:\/\/doi.org\/10.1021\/ci049860f","relation":{},"ISSN":["0095-2338"],"issn-type":[{"value":"0095-2338","type":"print"}],"subject":[],"published":{"date-parts":[[2004,9,4]]}}}