{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T18:14:38Z","timestamp":1781288078234,"version":"3.54.1"},"reference-count":30,"publisher":"American Chemical Society (ACS)","issue":"5","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2006,9,1]]},"DOI":"10.1021\/ci050413p","type":"journal-article","created":{"date-parts":[[2006,8,4]],"date-time":"2006-08-04T20:49:48Z","timestamp":1154724588000},"page":"1924-1936","source":"Crossref","is-referenced-by-count":190,"title":["QSAR \u2212 How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets"],"prefix":"10.1021","volume":"46","author":[{"given":"Peter","family":"Gedeck","sequence":"first","affiliation":[{"name":"Novartis Institutes for BioMedical Research, Novartis Horsham Research Centre, Wimblehurst Road, Horsham, West Sussex, RH12 5AB, U.K., and Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bernhard","family":"Rohde","sequence":"additional","affiliation":[{"name":"Novartis Institutes for BioMedical Research, Novartis Horsham Research Centre, Wimblehurst Road, Horsham, West Sussex, RH12 5AB, U.K., and Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christian","family":"Bartels","sequence":"additional","affiliation":[{"name":"Novartis Institutes for BioMedical Research, Novartis Horsham Research Centre, Wimblehurst Road, Horsham, West Sussex, RH12 5AB, U.K., and Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2006,8,3]]},"reference":[{"key":"ci050413pb00001\/ci050413pb00001_1","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1021\/ci990162i","volume":"40","author":"Livingstone D. J","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050413pb00002\/ci050413pb00002_1","first-page":"102","volume":"42","author":"Mattioni B. E.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050413pb00003\/ci050413pb00003_1","first-page":"1560","volume":"41","author":"Kauffman G. W.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050413pb00004\/ci050413pb00004_1","doi-asserted-by":"crossref","first-page":"2309","DOI":"10.1021\/jm0105427","volume":"45","author":"Xiao Z.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ci050413pb00005\/ci050413pb00005_1","doi-asserted-by":"crossref","first-page":"3187","DOI":"10.1021\/jm980697n","volume":"42","author":"Burden F. R.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ci050413pb00006\/ci050413pb00006_1","first-page":"1928","volume":"44","author":"Sheridan R. P.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050413pb00007\/ci050413pb00007_1","doi-asserted-by":"crossref","first-page":"1356","DOI":"10.2174\/1568026023392922","volume":"2","author":"Katritzky A. R.","year":"2002","journal-title":"Curr. Top. Med. Chem."},{"key":"ci050413pb00008\/ci050413pb00008_1","first-page":"5554","volume":"47","author":"Sutherland J. J.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ci050413pb00009\/ci050413pb00009_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":"ci050413pb00011\/ci050413pb00011_1","doi-asserted-by":"crossref","first-page":"3243","DOI":"10.1021\/jm000941m","volume":"43","author":"Pastor M.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ci050413pb00012\/ci050413pb00012_1","first-page":"6","volume":"2","author":"Pearlman R. S","year":"1987","journal-title":"Chem. Des. Aut. News"},{"key":"ci050413pb00013\/ci050413pb00013_1","unstructured":"Pearlman, R. S. 3D molecular structures:\u2009 generation and use in 3D searching. In3D QSAR in Drug Design; Kubinyi, H., Ed.; ESCOM:\u2009 Leiden, 1993; pp 41\u221279."},{"key":"ci050413pb00014\/ci050413pb00014_1","doi-asserted-by":"crossref","first-page":"3772","DOI":"10.1021\/jp980230o","volume":"102","author":"Ghose A. K.","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"ci050413pb00016\/ci050413pb00016_1","unstructured":"Pipeline Pilot 3.0.6; Scitegic, Inc.\u2009 9665 Chesapeake Dr., Suite 401, San Diego, CA 92123, U.S.A., 2003."},{"key":"ci050413pb00017\/ci050413pb00017_1","doi-asserted-by":"crossref","first-page":"3266","DOI":"10.1039\/b409865j","volume":"2","author":"Hert J.","year":"2004","journal-title":"Org. Biomol. Chem."},{"key":"ci050413pb00018\/ci050413pb00018_1","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1021\/c160017a018","volume":"5","author":"Morgan H. L","year":"1965","journal-title":"J. Chem. Doc."},{"key":"ci050413pb00019\/ci050413pb00019_1","volume-title":"R Foundation for Statistical Computing","author":"Development Core Team","year":"2004"},{"key":"ci050413pb00020\/ci050413pb00020_1","doi-asserted-by":"crossref","first-page":"677","DOI":"10.1021\/ci980008g","volume":"38","author":"Tong W.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050413pb00021\/ci050413pb00021_1","unstructured":"The MDL or ISIS public keys are already used in MACCS-II and are also known as MACCS keys. ISIS\/Base and MACCS are both products of MDL Information Systems, Inc., San Leandro, CA, http:\/\/www. mdli.com\/ (accessed Jun 5, 2006)."},{"key":"ci050413pb00022\/ci050413pb00022_1","doi-asserted-by":"crossref","first-page":"1280","DOI":"10.1021\/ci010132r","volume":"42","author":"Durant J. L.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050413pb00023\/ci050413pb00023_1","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1021\/ci025569t","volume":"43","author":"Schuffenhauer A.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050413pb00026\/ci050413pb00026_1","first-page":"619","volume":"7","author":"Bush B. L.","year":"1993","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci050413pb00027\/ci050413pb00027_1","doi-asserted-by":"crossref","first-page":"369","DOI":"10.1023\/A:1020869118689","volume":"16","author":"Golbraikh A.","year":"2002","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci050413pb00028\/ci050413pb00028_1","doi-asserted-by":"crossref","first-page":"586","DOI":"10.1021\/ci025626i","volume":"43","author":"Hawkins D. M.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050413pb00029\/ci050413pb00029_1","unstructured":"http:\/\/gridengine.sunsource.net\/(accessed Jun 5, 2006)."},{"key":"ci050413pb00031\/ci050413pb00031_1","doi-asserted-by":"crossref","first-page":"873","DOI":"10.1021\/ci990307l","volume":"39","author":"Wildman S. A.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050413pb00032\/ci050413pb00032_1","first-page":"577","volume":"4","author":"Ghose A. K.","year":"1986","journal-title":"J. Comput. Chem."},{"key":"ci050413pb00033\/ci050413pb00033_1","first-page":"610","volume":"83","author":"Cleveland W. S.","year":"1988","journal-title":"J. Am. Stat. Assoc."},{"key":"ci050413pb00034\/ci050413pb00034_1","doi-asserted-by":"crossref","first-page":"1660","DOI":"10.1006\/jmbi.1998.2255","volume":"284","author":"Bartels C.","year":"1998","journal-title":"J. Mol. Biol."},{"key":"ci050413pb00035\/ci050413pb00035_1","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1007\/s10822-004-4060-8","volume":"18","author":"Olah M.","year":"2004","journal-title":"J. Comput.-Aided Mol. Des."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci050413p","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,23]],"date-time":"2023-03-23T23:34:38Z","timestamp":1679614478000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci050413p"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2006,8,3]]},"references-count":30,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2006,9,1]]}},"alternative-id":["10.1021\/ci050413p"],"URL":"https:\/\/doi.org\/10.1021\/ci050413p","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2006,8,3]]}}}