{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,23]],"date-time":"2025-10-23T16:37:15Z","timestamp":1761237435047,"version":"3.33.0"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"4","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2007,7,1]]},"DOI":"10.1021\/ci6005596","type":"journal-article","created":{"date-parts":[[2007,6,9]],"date-time":"2007-06-09T12:00:27Z","timestamp":1181390427000},"page":"1673-1687","source":"Crossref","is-referenced-by-count":16,"title":["A Multivariate Approach to Investigate Docking Parameters' Effects on Docking Performance"],"prefix":"10.1021","volume":"47","author":[{"given":"C. David","family":"Andersson","sequence":"first","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden, and AstraZeneca R&D M\u00f6lndal, SE-431 83 M\u00f6lndal, Sweden"}]},{"given":"Elin","family":"Thysell","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden, and AstraZeneca R&D M\u00f6lndal, SE-431 83 M\u00f6lndal, Sweden"}]},{"given":"Anton","family":"Lindstr\u00f6m","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden, and AstraZeneca R&D M\u00f6lndal, SE-431 83 M\u00f6lndal, Sweden"}]},{"given":"Max","family":"Bylesj\u00f6","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden, and AstraZeneca R&D M\u00f6lndal, SE-431 83 M\u00f6lndal, Sweden"}]},{"given":"Florian","family":"Raubacher","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden, and AstraZeneca R&D M\u00f6lndal, SE-431 83 M\u00f6lndal, Sweden"}]},{"given":"Anna","family":"Linusson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden, and AstraZeneca R&D M\u00f6lndal, SE-431 83 M\u00f6lndal, Sweden"}]}],"member":"316","published-online":{"date-parts":[[2007,6,9]]},"reference":[{"issue":"7019","key":"ci6005596b00001\/ci6005596b00001_1","doi-asserted-by":"crossref","first-page":"865","DOI":"10.1038\/nature03197","volume":"432","author":"Shoichet B. K","year":"2004","journal-title":"Nature"},{"issue":"5665","key":"ci6005596b00002\/ci6005596b00002_1","doi-asserted-by":"crossref","first-page":"1818","DOI":"10.1126\/science.1096361","volume":"303","author":"Jorgensen W. L","year":"2004","journal-title":"Science"},{"issue":"20","key":"ci6005596b00003\/ci6005596b00003_1","doi-asserted-by":"crossref","first-page":"5855","DOI":"10.1021\/jm060999m","volume":"49","author":"Leach A. R.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ci6005596b00004\/ci6005596b00004_1","doi-asserted-by":"crossref","first-page":"288","DOI":"10.1016\/0022-2836(82)90153-X","volume":"161","author":"Kuntz I. D.","year":"1982","journal-title":"J. Mol. Biol."},{"volume-title":"Funct., Bioinf.","year":"2002","author":"Halperin I.","key":"ci6005596b00005\/ci6005596b00005_1"},{"issue":"11","key":"ci6005596b00006\/ci6005596b00006_1","doi-asserted-by":"crossref","first-page":"949","DOI":"10.1038\/nrd1549","volume":"3","author":"Kitchen D. B.","year":"2004","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ci6005596b00007\/ci6005596b00007_1","doi-asserted-by":"crossref","first-page":"102","DOI":"10.2174\/1573409052952314","volume":"1","author":"Krovat E. M.","year":"2005","journal-title":"Curr. Comput.-Aided Drug Des."},{"volume-title":"Funct., Bioinf.","year":"2005","author":"Cole J. C.","key":"ci6005596b00008\/ci6005596b00008_1"},{"issue":"1","key":"ci6005596b00009\/ci6005596b00009_1","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1007\/s00894-002-0112-y","volume":"9","author":"Schulz-Gasch T.","year":"2003","journal-title":"J. Mol. Model."},{"volume-title":"Funct., Bioinf.","year":"2004","author":"Kellenberger E.","key":"ci6005596b00010\/ci6005596b00010_1"},{"volume-title":"Funct., Bioinf.","year":"2004","author":"Perola E.","key":"ci6005596b00011\/ci6005596b00011_1"},{"issue":"3","key":"ci6005596b00012\/ci6005596b00012_1","doi-asserted-by":"crossref","first-page":"565","DOI":"10.1021\/jm0302997","volume":"47","author":"Kontoyianni M.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ci6005596b00013\/ci6005596b00013_1","doi-asserted-by":"crossref","first-page":"976","DOI":"10.1021\/jm049798d","volume":"48","author":"Cummings M. D.","year":"2005","journal-title":"J. Med. Chem."},{"issue":"1","key":"ci6005596b00014\/ci6005596b00014_1","first-page":"415","volume":"46","author":"Chen H. M.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ci6005596b00015\/ci6005596b00015_1","doi-asserted-by":"crossref","first-page":"5931","DOI":"10.1021\/jm050362n","volume":"49","author":"Warren G. L.","year":"2006","journal-title":"J. Med. Chem."},{"issue":"7","key":"ci6005596b00016\/ci6005596b00016_1","doi-asserted-by":"crossref","first-page":"1042","DOI":"10.1021\/jm0003992","volume":"44","author":"Stahl M.","year":"2001","journal-title":"J. Med. Chem."},{"issue":"12","key":"ci6005596b00017\/ci6005596b00017_1","doi-asserted-by":"crossref","first-page":"2303","DOI":"10.1021\/jm0203783","volume":"46","author":"Wang R.","year":"2003","journal-title":"J. Med. Chem."},{"issue":"5","key":"ci6005596b00018\/ci6005596b00018_1","doi-asserted-by":"crossref","first-page":"344","DOI":"10.1023\/B:JCAM.0000047812.39758.ab","volume":"18","author":"Xing L.","year":"2004","journal-title":"J. Comput.-Aided Mol. Des."},{"volume-title":"Funct., Bioinf.","year":"1999","author":"Kramer B.","key":"ci6005596b00019\/ci6005596b00019_1"},{"issue":"2","key":"ci6005596b00020\/ci6005596b00020_1","doi-asserted-by":"crossref","first-page":"356","DOI":"10.1006\/jmbi.1999.3371","volume":"295","author":"Gohlke H.","year":"2000","journal-title":"J. Mol. Biol."},{"issue":"5","key":"ci6005596b00021\/ci6005596b00021_1","first-page":"839","volume":"38","author":"Salo J. P.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"4","key":"ci6005596b00022\/ci6005596b00022_1","doi-asserted-by":"crossref","first-page":"1068","DOI":"10.1021\/jm049332v","volume":"48","author":"Mozziconacci J. C.","year":"2005","journal-title":"J. Med. Chem."},{"volume-title":"Statistics For Experimenters, An Introduction to Design, Data Analysis, and Model Building","year":"1978","author":"Box G. E. P.","key":"ci6005596b00023\/ci6005596b00023_1"},{"issue":"21","key":"ci6005596b00024\/ci6005596b00024_1","doi-asserted-by":"crossref","first-page":"3439","DOI":"10.1021\/jm010833f","volume":"44","author":"Linusson A.","year":"2001","journal-title":"J. Med. Chem."},{"issue":"4","key":"ci6005596b00025\/ci6005596b00025_1","doi-asserted-by":"crossref","first-page":"945","DOI":"10.1021\/jm040818l","volume":"48","author":"Larsson A.","year":"2005","journal-title":"J. Med. Chem."},{"issue":"11","key":"ci6005596b00026\/ci6005596b00026_1","first-page":"491","volume":"9","author":"Tye H","year":"2004","journal-title":"Drug Discovery Today"},{"key":"ci6005596b00027\/ci6005596b00027_1","first-page":"307","volume":"32","author":"Gabrielsson J.","year":"2006","journal-title":"Drug Dev. Ind. Pharm."},{"key":"ci6005596b00028\/ci6005596b00028_1","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1002\/cem.697","volume":"16","author":"Gabrielsson J.","year":"2002","journal-title":"J. Chemom."},{"issue":"5","key":"ci6005596b00029\/ci6005596b00029_1","doi-asserted-by":"crossref","first-page":"462","DOI":"10.1016\/S1093-3263(02)00204-8","volume":"21","author":"Bostr\u00f6m J.","year":"2003","journal-title":"J. Mol. Graphics Modell."},{"issue":"5","key":"ci6005596b00030\/ci6005596b00030_1","doi-asserted-by":"crossref","first-page":"1302","DOI":"10.1021\/ci050036g","volume":"45","author":"Antes I.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"issue":"2","key":"ci6005596b00031\/ci6005596b00031_1","first-page":"130","volume":"58","author":"Wold S.","year":"2001","journal-title":"Chemom. Intell. Lab. Syst."},{"issue":"12","key":"ci6005596b00032\/ci6005596b00032_1","doi-asserted-by":"crossref","first-page":"2980","DOI":"10.1021\/jm030580l","volume":"47","author":"Wang R.","year":"2004","journal-title":"J. Med. Chem."},{"issue":"12","key":"ci6005596b00033\/ci6005596b00033_1","doi-asserted-by":"crossref","first-page":"4119","DOI":"10.1021\/jm048957q","volume":"48","author":"Wang R.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ci6005596b00034\/ci6005596b00034_1","doi-asserted-by":"crossref","first-page":"52","DOI":"10.1016\/0169-7439(87)80084-9","volume":"2","author":"Wold S.","year":"1987","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"ci6005596b00035\/ci6005596b00035_1","volume-title":"Multi- and Megavariate Data Analysis - Basic Principles and Applications, Part 1","author":"Eriksson L.","year":"2006","edition":"2"},{"key":"ci6005596b00036\/ci6005596b00036_1","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1016\/0169-7439(92)80076-G","volume":"16","author":"Marengo E.","year":"1992","journal-title":"Chemom. Intell. Lab. Syst."},{"volume-title":"version 2.0.1","year":"2004","author":"FRED","key":"ci6005596b00037\/ci6005596b00037_1"},{"issue":"1","key":"ci6005596b00038\/ci6005596b00038_1","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/S0022-2836(95)80037-9","volume":"245","author":"Jones G.","year":"1995","journal-title":"J. Mol. Biol."},{"issue":"3","key":"ci6005596b00039\/ci6005596b00039_1","doi-asserted-by":"crossref","first-page":"748","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"Jones G.","year":"1997","journal-title":"J. Mol. Biol."},{"volume-title":"Funct., Bioinf.","year":"2003","author":"Verdonk M. L.","key":"ci6005596b00040\/ci6005596b00040_1"},{"volume-title":"version 2.2","year":"2004","author":"GOLD","key":"ci6005596b00041\/ci6005596b00041_1"},{"issue":"253","key":"ci6005596b00042\/ci6005596b00042_1","doi-asserted-by":"crossref","first-page":"78","DOI":"10.1080\/01621459.1951.10500769","volume":"46","author":"Massey F. J","year":"1951","journal-title":"J. Am. Stat. Assoc."},{"key":"ci6005596b00043\/ci6005596b00043_1","unstructured":"Kirkman, T. W. Statistics to Use.http:\/\/www.physics.csbsju.edu\/stats\/(accessed March 19, 2007)."},{"issue":"1","key":"ci6005596b00044\/ci6005596b00044_1","first-page":"23","volume":"17","author":"St. John R. C.","year":"1975","journal-title":"Technometrics"},{"volume-title":"version 6.0","year":"2001","author":"MODDE","key":"ci6005596b00045\/ci6005596b00045_1"},{"issue":"1","key":"ci6005596b00046\/ci6005596b00046_1","first-page":"47","volume":"36","author":"Dumouchel W.","year":"1994","journal-title":"Technometrics"},{"issue":"2","key":"ci6005596b00047\/ci6005596b00047_1","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1016\/0169-7439(94)00076-X","volume":"30","author":"de Aguiar P. F.","year":"1995","journal-title":"Chemom. Intell. Lab. Syst."},{"volume-title":"version","year":"2004","author":"Molecular Operating Environment","key":"ci6005596b00048\/ci6005596b00048_1"},{"issue":"5","key":"ci6005596b00049\/ci6005596b00049_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."},{"volume-title":"version 11.0","year":"2005","key":"ci6005596b00050\/ci6005596b00050_1"},{"volume-title":"version 6.0","year":"2001","author":"Matlab","key":"ci6005596b00051\/ci6005596b00051_1"},{"issue":"1","key":"ci6005596b00052\/ci6005596b00052_1","doi-asserted-by":"crossref","first-page":"48","DOI":"10.1080\/00031305.1983.10483087","volume":"37","author":"Efron B.","year":"1983","journal-title":"Am. Stat."},{"key":"ci6005596b00053\/ci6005596b00053_1","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1111\/j.2517-6161.1974.tb00994.x","volume":"36","author":"Stone M","year":"1974","journal-title":"J. R. Stat. Soc. B."},{"key":"ci6005596b00054\/ci6005596b00054_1","doi-asserted-by":"crossref","first-page":"532","DOI":"10.1002\/(SICI)1099-128X(199609)10:5\/6<521::AID-CEM448>3.0.CO;2-J","volume":"10","author":"Lindgren F.","year":"1996","journal-title":"J. Chemom."},{"key":"ci6005596b00055\/ci6005596b00055_1","first-page":"492","volume":"10","author":"Eriksson L.","year":"1996","journal-title":"J. Chemom."},{"key":"ci6005596b00056\/ci6005596b00056_1","doi-asserted-by":"crossref","first-page":"1167","DOI":"10.1021\/ci050323k","volume":"46","author":"Lindstr\u00f6m A.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ci6005596b00057\/ci6005596b00057_1","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1021\/ci00057a006","volume":"28","author":"Weininger D. SMILES","year":"1988","journal-title":"J. Chem. Inf. Comput. Sci."},{"volume-title":"version 1.6","year":"1997","author":"BABEL","key":"ci6005596b00058\/ci6005596b00058_1"},{"volume-title":"http:\/\/www2.chemie.uni-erlangen.de\/software\/corina\/free_struct.html (accessed","year":"2005","author":"Molecular Networks Gmb","key":"ci6005596b00059\/ci6005596b00059_1"},{"volume-title":"version 7.0","year":"2004","author":"SYBYL","key":"ci6005596b00060\/ci6005596b00060_1"},{"volume-title":"version 3.5.2","year":"2005","author":"MarvinView","key":"ci6005596b00061\/ci6005596b00061_1"},{"volume-title":"version 1.8b2","year":"2004","author":"OMEGA","key":"ci6005596b00062\/ci6005596b00062_1"},{"issue":"8","key":"ci6005596b00063\/ci6005596b00063_1","doi-asserted-by":"crossref","first-page":"751","DOI":"10.1023\/A:1008158231558","volume":"14","author":"Verkhivker G. M.","year":"2000","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"1","key":"ci6005596b00064\/ci6005596b00064_1","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1002\/bip.10207","volume":"68","author":"McGann M. R.","year":"2003","journal-title":"Biopolymers"},{"key":"ci6005596b00065\/ci6005596b00065_1","unstructured":"OEChem, 1.3.2; Openeye Scientific Software Inc.\u2009 Santa Fe, NM, 2004."},{"key":"ci6005596b00068\/ci6005596b00068_1","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/S0169-409X(96)00423-1","volume":"23","author":"Lipinski C. A.","year":"1997","journal-title":"Adv. Drug Delivery Rev."},{"issue":"1","key":"ci6005596b00069\/ci6005596b00069_1","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1021\/jm050554i","volume":"49","author":"Thomas M. P.","year":"2006","journal-title":"J. Med. Chem."},{"volume-title":"version 2.2","year":"2004","key":"ci6005596b00071\/ci6005596b00071_1"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci6005596","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,17]],"date-time":"2025-01-17T04:33:54Z","timestamp":1737088434000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci6005596"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,6,9]]},"references-count":68,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2007,7,1]]}},"alternative-id":["10.1021\/ci6005596"],"URL":"https:\/\/doi.org\/10.1021\/ci6005596","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2007,6,9]]}}}