{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,26]],"date-time":"2025-10-26T21:02:36Z","timestamp":1761512556102},"reference-count":157,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2008,6,24]],"date-time":"2008-06-24T00:00:00Z","timestamp":1214265600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2008,11]]},"DOI":"10.1007\/s10822-008-9225-4","type":"journal-article","created":{"date-parts":[[2008,6,23]],"date-time":"2008-06-23T12:56:06Z","timestamp":1214225766000},"page":"843-855","source":"Crossref","is-referenced-by-count":49,"title":["Considerations and recent advances in QSAR models for cytochrome P450-mediated drug metabolism prediction"],"prefix":"10.1007","volume":"22","author":[{"given":"Haiyan","family":"Li","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jin","family":"Sun","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaowen","family":"Fan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaofan","family":"Sui","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lan","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yongjun","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhonggui","family":"He","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2008,6,24]]},"reference":[{"key":"9225_CR1","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1038\/nrd1032","volume":"2","author":"H Waterbeemd van de","year":"2003","unstructured":"van de Waterbeemd H, Gifford E (2003) Nat Rev Drug Discov 2:192. doi: 10.1038\/nrd1032","journal-title":"Nat Rev Drug Discov"},{"key":"9225_CR2","doi-asserted-by":"crossref","first-page":"565","DOI":"10.1517\/17425255.1.3.565","volume":"1","author":"J Fostel","year":"2005","unstructured":"Fostel J (2005) Expert Opin Drug Metab Toxicol 1:565. doi: 10.1517\/17425255.1.3.565","journal-title":"Expert Opin Drug Metab Toxicol"},{"key":"9225_CR3","doi-asserted-by":"crossref","first-page":"711","DOI":"10.1038\/nrd1470","volume":"3","author":"I Kola","year":"2004","unstructured":"Kola I, Landis J (2004) Nat Rev Drug Discov 3:711. doi: 10.1038\/nrd1470","journal-title":"Nat Rev Drug Discov"},{"key":"9225_CR4","unstructured":"Ruiz-Garcia A, Bermejo M, Moss A, Casabo VG (2007) J Pharm Sci [Epub ahead of print]"},{"key":"9225_CR5","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1016\/S1359-6446(01)01712-3","volume":"6","author":"AP Li","year":"2001","unstructured":"Li AP (2001) Drug Discov Today 6:357. doi: 10.1016\/S1359-6446(01)01712-3","journal-title":"Drug Discov Today"},{"key":"9225_CR6","doi-asserted-by":"crossref","first-page":"1326","DOI":"10.1016\/j.addr.2006.08.002","volume":"58","author":"DE Mager","year":"2006","unstructured":"Mager DE (2006) Adv Drug Deliv Rev 58:1326. doi: 10.1016\/j.addr.2006.08.002","journal-title":"Adv Drug Deliv Rev"},{"key":"9225_CR7","doi-asserted-by":"crossref","first-page":"397","DOI":"10.1002\/med.1016","volume":"21","author":"GN Kumar","year":"2001","unstructured":"Kumar GN, Surapaneni S (2001) Med Res Rev 21:397. doi: 10.1002\/med.1016","journal-title":"Med Res Rev"},{"key":"9225_CR8","doi-asserted-by":"crossref","first-page":"803","DOI":"10.1211\/jpp.59.6.0007","volume":"59","author":"U Fagerholm","year":"2007","unstructured":"Fagerholm U (2007) J Pharm Pharmacol 59:803. doi: 10.1211\/jpp.59.6.0007","journal-title":"J Pharm Pharmacol"},{"key":"9225_CR9","doi-asserted-by":"crossref","first-page":"327","DOI":"10.2133\/dmpk.19.327","volume":"19","author":"F Yamashita","year":"2004","unstructured":"Yamashita F, Hashida M (2004) Drug Metab Pharmacokinet 19:327. doi: 10.2133\/dmpk.19.327","journal-title":"Drug Metab Pharmacokinet"},{"key":"9225_CR10","doi-asserted-by":"crossref","first-page":"1803","DOI":"10.2174\/1568026043387061","volume":"4","author":"MJ Groot de","year":"2004","unstructured":"de Groot MJ, Kirton SB, Sutcliffe MJ (2004) Curr Top Med Chem 4:1803. doi: 10.2174\/1568026043387061","journal-title":"Curr Top Med Chem"},{"key":"9225_CR11","doi-asserted-by":"crossref","first-page":"2313","DOI":"10.1021\/jm021104i","volume":"46","author":"I Zamora","year":"2003","unstructured":"Zamora I, Afzelius L, Cruciani G (2003) J Med Chem 46:2313. doi: 10.1021\/jm021104i","journal-title":"J Med Chem"},{"key":"9225_CR12","doi-asserted-by":"crossref","first-page":"117","DOI":"10.2174\/1389200013338612","volume":"2","author":"TL Domanski","year":"2001","unstructured":"Domanski TL, Halpert JR (2001) Curr Drug Metab 2:117. doi: 10.2174\/1389200013338612","journal-title":"Curr Drug Metab"},{"key":"9225_CR13","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1081\/DMR-120001390","volume":"34","author":"DF Lewis","year":"2002","unstructured":"Lewis DF (2002) Drug Metab Rev 34:55. doi: 10.1081\/DMR-120001390","journal-title":"Drug Metab Rev"},{"key":"9225_CR14","doi-asserted-by":"crossref","first-page":"487","DOI":"10.1007\/PL00000709","volume":"57","author":"R Dai","year":"2000","unstructured":"Dai R, Pincus MR, Friedman FK (2000) Cell Mol Life Sci 57:487. doi: 10.1007\/PL00000709","journal-title":"Cell Mol Life Sci"},{"key":"9225_CR15","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1023\/A:1008187802746","volume":"14","author":"F Rienzo De","year":"2000","unstructured":"De Rienzo F, Fanelli F, Menziani MC, De Benedetti PG (2000) J Comput Aided Mol Des 14:93. doi: 10.1023\/A:1008187802746","journal-title":"J Comput Aided Mol Des"},{"key":"9225_CR16","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1006\/jmbi.1993.1626","volume":"234","author":"A Sali","year":"1993","unstructured":"Sali A, Blundell TL (1993) J Mol Biol 234:779. doi: 10.1006\/jmbi.1993.1626","journal-title":"J Mol Biol"},{"key":"9225_CR17","doi-asserted-by":"crossref","first-page":"723","DOI":"10.1093\/protein\/6.7.723","volume":"6","author":"BK Shoichet","year":"1993","unstructured":"Shoichet BK, Kuntz ID (1993) Protein Eng 6:723. doi: 10.1093\/protein\/6.7.723","journal-title":"Protein Eng"},{"key":"9225_CR18","doi-asserted-by":"crossref","first-page":"464","DOI":"10.1038\/nature01862","volume":"424","author":"PA Williams","year":"2003","unstructured":"Williams PA, Cosme J, Ward A, Angove HC, Matak Vinkovi\u0107 D, Jhoti H (2003) Nature 424:464. doi: 10.1038\/nature01862","journal-title":"Nature"},{"key":"9225_CR19","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1124\/dmd.30.1.7","volume":"30","author":"JP Jones","year":"2002","unstructured":"Jones JP, Mysinger M, Korzekwa KR (2002) Drug Metab Dispos 30:7. doi: 10.1124\/dmd.30.1.7","journal-title":"Drug Metab Dispos"},{"key":"9225_CR20","doi-asserted-by":"crossref","first-page":"1330","DOI":"10.1021\/jm020400s","volume":"46","author":"SB Singh","year":"2003","unstructured":"Singh SB, Shen LQ, Walker MJ, Sheridan RP (2003) J Med Chem 46:1330. doi: 10.1021\/jm020400s","journal-title":"J Med Chem"},{"key":"9225_CR21","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1021\/ci049687n","volume":"45","author":"ME Beck","year":"2005","unstructured":"Beck ME (2005) J Chem Inf Model 45:273. doi: 10.1021\/ci049687n","journal-title":"J Chem Inf Model"},{"key":"9225_CR22","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1097\/00008571-199302000-00001","volume":"3","author":"KR Korzekwa","year":"1993","unstructured":"Korzekwa KR, Jones JP (1993) Pharmacogenetics 3:1. doi: 10.1097\/00008571-199302000-00001","journal-title":"Pharmacogenetics"},{"key":"9225_CR23","doi-asserted-by":"crossref","first-page":"932","DOI":"10.1038\/sj.bjp.0707173","volume":"150","author":"LE Korhonen","year":"2007","unstructured":"Korhonen LE, Turpeinen M, Rahnasto M, Wittekindt C, Poso A, Pelkonen O et al (2007) Br J Pharmacol 150:932. doi: 10.1038\/sj.bjp.0707173","journal-title":"Br J Pharmacol"},{"key":"9225_CR24","doi-asserted-by":"crossref","first-page":"1035","DOI":"10.2174\/0929867013372481","volume":"8","author":"Y Kurogi","year":"2001","unstructured":"Kurogi Y, G\u00fcner OF (2001) Curr Med Chem 8:1035","journal-title":"Curr Med Chem"},{"key":"9225_CR25","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1016\/S0165-6147(03)00049-X","volume":"24","author":"S Ekins","year":"2003","unstructured":"Ekins S, Stresser DM, Williams JA (2003) Trends Pharmacol Sci 24:161. doi: 10.1016\/S0165-6147(03)00049-X","journal-title":"Trends Pharmacol Sci"},{"key":"9225_CR26","doi-asserted-by":"crossref","first-page":"1616","DOI":"10.1021\/ja01062a035","volume":"86","author":"C Hansch","year":"1964","unstructured":"Hansch C, Fujita T (1964) J Am Chem Soc 86:1616. doi: 10.1021\/ja01062a035","journal-title":"J Am Chem Soc"},{"key":"9225_CR27","doi-asserted-by":"crossref","first-page":"599","DOI":"10.1002\/1099-128X(200009\/12)14:5\/6<599::AID-CEM619>3.0.CO;2-8","volume":"14","author":"L Eriksson","year":"2000","unstructured":"Eriksson L, Johansson E, M\u00fcller M, Wold S (2000) J Chemometr 14:599. doi:10.1002\/1099-128X(200009\/12)14:5\/6<599::AID-CEM619>3.0.CO;2-8","journal-title":"J Chemometr"},{"key":"9225_CR28","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1002\/ddr.20108","volume":"67","author":"HH Refsgaard","year":"2006","unstructured":"Refsgaard HH, Jensen BF, Christensen IT, Hagen N, Brockhoff PB (2006) Drug Dev Res 67:417. doi: 10.1002\/ddr.20108","journal-title":"Drug Dev Res"},{"key":"9225_CR29","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1201\/9780849350351.ch4","volume-title":"Predictive Toxicology","author":"MTD Cronin","year":"2005","unstructured":"Cronin MTD (2005) In: Helma C (ed) Predictive toxicology. Taylor & Francis Press, USA, p 93"},{"key":"9225_CR30","doi-asserted-by":"crossref","first-page":"545","DOI":"10.1517\/17425255.2.4.545","volume":"2","author":"JC Madden","year":"2006","unstructured":"Madden JC, Cronin MT (2006) Expert Opin Drug Toxicol 2:545. doi: 10.1517\/17425255.2.4.545","journal-title":"Expert Opin Drug Toxicol"},{"key":"9225_CR31","doi-asserted-by":"crossref","first-page":"3768","DOI":"10.1046\/j.1432-1033.2003.03763.x","volume":"270","author":"A Di Marco","year":"2003","unstructured":"Di Marco A, Yao D, Laufer R (2003) Eur J Biochem 270:3768. doi: 10.1046\/j.1432-1033.2003.03763.x","journal-title":"Eur J Biochem"},{"key":"9225_CR32","doi-asserted-by":"crossref","first-page":"1700","DOI":"10.1124\/dmd.105.005884","volume":"33","author":"DF McGinnity","year":"2005","unstructured":"McGinnity DF, Tucker J, Trigg S, Riley RJ (2005) Drug Metab Dispos 33:1700. doi: 10.1124\/dmd.105.005884","journal-title":"Drug Metab Dispos"},{"key":"9225_CR33","doi-asserted-by":"crossref","first-page":"1443","DOI":"10.1016\/S1359-6446(05)03580-4","volume":"10","author":"G Zlokarnik","year":"2005","unstructured":"Zlokarnik G, Grootenhuis PD, Watson JB (2005) Drug Discov Today 10:1443. doi: 10.1016\/S1359-6446(05)03580-4","journal-title":"Drug Discov Today"},{"key":"9225_CR34","doi-asserted-by":"crossref","first-page":"1005","DOI":"10.1124\/dmd.31.8.1005","volume":"31","author":"LH Cohen","year":"2003","unstructured":"Cohen LH, Remley MJ, Raunig D, Vaz AD (2003) Drug Metab Dispos 31:1005. doi: 10.1124\/dmd.31.8.1005","journal-title":"Drug Metab Dispos"},{"key":"9225_CR35","first-page":"69","volume":"7","author":"ND Huebert","year":"2004","unstructured":"Huebert ND, Dasgupta M, Chen Y (2004) Curr Opin Drug Discov Devel 7:69","journal-title":"Curr Opin Drug Discov Devel"},{"key":"9225_CR36","first-page":"481","volume":"6","author":"WA Korfmacher","year":"2003","unstructured":"Korfmacher WA (2003) Curr Opin Drug Discov Devel 6:481","journal-title":"Curr Opin Drug Discov Devel"},{"key":"9225_CR37","doi-asserted-by":"crossref","first-page":"715","DOI":"10.1124\/dmd.32.7.715","volume":"32","author":"TB Andersson","year":"2004","unstructured":"Andersson TB, Bredberg E, Ericsson H, Sj\u00f6berg H (2004) Drug Metab Dispos 32:715. doi: 10.1124\/dmd.32.7.715","journal-title":"Drug Metab Dispos"},{"key":"9225_CR38","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1080\/00498250110057350","volume":"31","author":"SE Clarke","year":"2001","unstructured":"Clarke SE, Jeffrey P (2001) Xenobiotica 31:591. doi: 10.1080\/00498250110057350","journal-title":"Xenobiotica"},{"key":"9225_CR39","doi-asserted-by":"crossref","first-page":"515","DOI":"10.2165\/00003088-200342060-00002","volume":"42","author":"CM Masimirembwa","year":"2003","unstructured":"Masimirembwa CM, Bredberg U, Andersson TB (2003) Clin Pharmacokinet 42:515. doi: 10.2165\/00003088-200342060-00002","journal-title":"Clin Pharmacokinet"},{"key":"9225_CR40","doi-asserted-by":"crossref","first-page":"106","DOI":"10.1016\/j.vascn.2005.08.005","volume":"53","author":"R Nagilla","year":"2006","unstructured":"Nagilla R, Frank KA, Jolivette LJ, Ward KW (2006) J Pharmacol Toxicol Methods 53:106. doi: 10.1016\/j.vascn.2005.08.005","journal-title":"J Pharmacol Toxicol Methods"},{"key":"9225_CR41","doi-asserted-by":"crossref","first-page":"1361","DOI":"10.1289\/ehp.5758","volume":"111","author":"L Eriksson","year":"2003","unstructured":"Eriksson L, Jaworska J, Worth AP, Cronin MT, McDowell RM, Gramatica P (2003) Environ Health Perspect 111:1361","journal-title":"Environ Health Perspect"},{"key":"9225_CR42","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1023\/A:1020869118689","volume":"16","author":"A Golbraikh","year":"2002","unstructured":"Golbraikh A, Tropsha A (2002) J Comput Aided Mol Des 16:357. doi: 10.1023\/A:1020869118689","journal-title":"J Comput Aided Mol Des"},{"key":"9225_CR43","doi-asserted-by":"crossref","first-page":"1218","DOI":"10.1021\/ci010291a","volume":"41","author":"A Yasri","year":"2001","unstructured":"Yasri A, Hartsough D (2001) J Chem Inf Comput Sci 41:1218. doi: 10.1021\/ci010291a","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR44","doi-asserted-by":"crossref","first-page":"1553","DOI":"10.1021\/ci010073h","volume":"41","author":"GW Kauffman","year":"2001","unstructured":"Kauffman GW, Jurs PC (2001) J Chem Inf Comput Sci 41:1553. doi: 10.1021\/ci010073h","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR45","doi-asserted-by":"crossref","first-page":"94","DOI":"10.1021\/ci0100696","volume":"42","author":"BE Mattioni","year":"2002","unstructured":"Mattioni BE, Jurs PC (2002) J Chem Inf Comput Sci 42:94. doi: 10.1021\/ci0100696","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR46","first-page":"123","volume-title":"An Introduction to Chemoinformatics","author":"AR Leach","year":"2003","unstructured":"Leach AR, Gillet VJ (2003) An introduction to chemoinformatics. Kluwer Academic Publisher, Boston, p 123"},{"key":"9225_CR47","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1016\/S0003-2670(02)00651-7","volume":"468","author":"M Daszykowski","year":"2002","unstructured":"Daszykowski M, Walczak B, Massart DL (2002) Anal Chim Acta 468:91. doi: 10.1016\/S0003-2670(02)00651-7","journal-title":"Anal Chim Acta"},{"key":"9225_CR48","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1007\/s10822-005-3321-5","volume":"19","author":"YH Wang","year":"2005","unstructured":"Wang YH, Li Y, Yang SL, Yang L (2005) J Comput Aided Mol Des 19:137. doi: 10.1007\/s10822-005-3321-5","journal-title":"J Comput Aided Mol Des"},{"key":"9225_CR49","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1002\/qsar.200510161","volume":"25","author":"JT Leonard","year":"2006","unstructured":"Leonard JT, Roy K (2006) QSAR Comb Sci 25:235. doi: 10.1002\/qsar.200510161","journal-title":"QSAR Comb Sci"},{"key":"9225_CR50","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1080\/1062936021000058782","volume":"14","author":"TW Schultz","year":"2003","unstructured":"Schultz TW, Netzeva TI, Cronin MT (2003) SAR QSAR Environ Res 14:59. doi: 10.1080\/1062936021000058782","journal-title":"SAR QSAR Environ Res"},{"key":"9225_CR51","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1016\/S0169-7439(02)00110-7","volume":"65","author":"K Rajer-Kanduc","year":"2003","unstructured":"Rajer-Kanduc K, Zupan J, Majcen N (2003) Chemom Intell Lab Syst 65:221. doi: 10.1016\/S0169-7439(02)00110-7","journal-title":"Chemom Intell Lab Syst"},{"key":"9225_CR52","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1039\/b209064n","volume":"34","author":"JJ Perez","year":"2005","unstructured":"Perez JJ (2005) Chem Soc Rev 34:143. doi: 10.1039\/b209064n","journal-title":"Chem Soc Rev"},{"key":"9225_CR53","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1007\/s11030-006-8697-1","volume":"10","author":"AG Maldonado","year":"2006","unstructured":"Maldonado AG, Doucet JP, Petitjean M, Fan BT (2006) Mol Divers 10:39. doi: 10.1007\/s11030-006-8697-1","journal-title":"Mol Divers"},{"key":"9225_CR54","doi-asserted-by":"crossref","first-page":"982","DOI":"10.1021\/ci0500536","volume":"45","author":"CW Yap","year":"2005","unstructured":"Yap CW, Chen YZ (2005) J Chem Inf Model 45:982. doi: 10.1021\/ci0500536","journal-title":"J Chem Inf Model"},{"key":"9225_CR55","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1016\/j.jmgm.2005.10.004","volume":"24","author":"CW Yap","year":"2006","unstructured":"Yap CW, Li ZR, Chen YZ (2006) J Mol Graph Model 24:383. doi: 10.1016\/j.jmgm.2005.10.004","journal-title":"J Mol Graph Model"},{"key":"9225_CR56","unstructured":"PreADME. http:\/\/preadmet.bmdrc.org\/preadmet\/index.php"},{"key":"9225_CR57","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1002\/bit.21214","volume":"97","author":"ZR Li","year":"2007","unstructured":"Li ZR, Han LY, Xue Y, Yap CW, Li H, Jiang L et al (2007) Biotechnol Bioeng 97:389. doi: 10.1002\/bit.21214","journal-title":"Biotechnol Bioeng"},{"key":"9225_CR58","doi-asserted-by":"crossref","first-page":"2111","DOI":"10.2174\/138161206777585274","volume":"12","author":"C Steinbeck","year":"2006","unstructured":"Steinbeck C, Hoppe C, Kuhn S, Floris M, Guha R, Willighagen EL (2006) Curr Pharm Des 12:2111. doi: 10.2174\/138161206777585274","journal-title":"Curr Pharm Des"},{"key":"9225_CR59","doi-asserted-by":"crossref","first-page":"453","DOI":"10.1007\/s10822-005-8694-y","volume":"19","author":"IV Tetko","year":"2005","unstructured":"Tetko IV, Gasteiger J, Todeschini R, Mauri A, Livingstone D, Ertl P et al (2005) J Comput Aided Mol Des 19:453. doi: 10.1007\/s10822-005-8694-y","journal-title":"J Comput Aided Mol Des"},{"key":"9225_CR60","doi-asserted-by":"crossref","first-page":"213","DOI":"10.2174\/138620706776055539","volume":"9","author":"AZ Dudek","year":"2006","unstructured":"Dudek AZ, Arodz T, G\u00e1lvez J (2006) Comb Chem High Throughput Screen 9:213. doi: 10.2174\/138620706776055539","journal-title":"Comb Chem High Throughput Screen"},{"key":"9225_CR61","doi-asserted-by":"crossref","first-page":"1381","DOI":"10.2174\/1568026023392887","volume":"2","author":"M Akamatsu","year":"2002","unstructured":"Akamatsu M (2002) Curr Top Med Chem 2:1381. doi: 10.2174\/1568026023392887","journal-title":"Curr Top Med Chem"},{"key":"9225_CR62","doi-asserted-by":"crossref","first-page":"5959","DOI":"10.1021\/ja00226a005","volume":"110","author":"RD Cramer","year":"1988","unstructured":"Cramer RD, Patterson DE, Bunce JD (1988) J Am Chem Soc 110:5959. doi: 10.1021\/ja00226a005","journal-title":"J Am Chem Soc"},{"key":"9225_CR63","doi-asserted-by":"crossref","first-page":"4130","DOI":"10.1021\/jm00050a010","volume":"37","author":"G Klebe","year":"1994","unstructured":"Klebe G, Abraham U, Mietzner T (1994) J Med Chem 37:4130. doi: 10.1021\/jm00050a010","journal-title":"J Med Chem"},{"key":"9225_CR64","doi-asserted-by":"crossref","first-page":"2129","DOI":"10.1021\/jm950589q","volume":"39","author":"BD Silverman","year":"1996","unstructured":"Silverman BD, Platt DE (1996) J Med Chem 39:2129. doi: 10.1021\/jm950589q","journal-title":"J Med Chem"},{"key":"9225_CR65","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1002\/cem.1180080405","volume":"8","author":"R Todeschini","year":"1994","unstructured":"Todeschini R, Lasagni M, Marengo E (1994) J Chemometr 8:263. doi: 10.1002\/cem.1180080405","journal-title":"J Chemometr"},{"key":"9225_CR66","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/S0166-1280(99)00360-7","volume":"503","author":"G Cruciani","year":"2000","unstructured":"Cruciani G, Crivori P, Carrupt P-A, Testa B (2000) J Mol Struct THEOCHEM 503:17. doi: 10.1016\/S0166-1280(99)00360-7","journal-title":"J Mol Struct THEOCHEM"},{"key":"9225_CR67","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1023\/B:JCAM.0000035184.11906.c2","volume":"18","author":"P Crivori","year":"2004","unstructured":"Crivori P, Zamora I, Speed B, Orrenius C, Poggesi I (2004) J Comput Aided Mol Des 18:155. doi: 10.1023\/B:JCAM.0000035184.11906.c2","journal-title":"J Comput Aided Mol Des"},{"key":"9225_CR68","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1016\/S0003-2670(02)00272-6","volume":"461","author":"R Leardi","year":"2002","unstructured":"Leardi R, Seasholtz MB, Pell RJ (2002) Anal Chim Acta 461:189. doi: 10.1016\/S0003-2670(02)00272-6","journal-title":"Anal Chim Acta"},{"key":"9225_CR69","first-page":"1229","volume":"3","author":"J Bi","year":"2003","unstructured":"Bi J, Bennet K, Embrechts M, Breneman C, Song M (2003) J Mach Learn Res 3:1229. doi: 10.1162\/153244303322753643","journal-title":"J Mach Learn Res"},{"key":"9225_CR70","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1021\/ci034233w","volume":"44","author":"JK Wegner","year":"2004","unstructured":"Wegner JK, Fr\u00f6hlich H, Zell A (2004) J Chem Inf Comput Sci 44:931. doi: 10.1021\/ci034233w","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR71","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1021\/ci034248u","volume":"44","author":"CX Xue","year":"2004","unstructured":"Xue CX, Zhang RS, Liu HX, Yao XJ, Liu MC, Hu ZD et al (2004) J Chem Inf Comput Sci 44:669. doi: 10.1021\/ci034248u","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR72","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1023\/A:1012487302797","volume":"46","author":"I Guyon","year":"2002","unstructured":"Guyon I, Weston J, Barnhill S, Vapnik V (2002) Mach Learn 46:389. doi: 10.1023\/A:1012487302797","journal-title":"Mach Learn"},{"key":"9225_CR73","doi-asserted-by":"crossref","first-page":"1630","DOI":"10.1021\/ci049869h","volume":"44","author":"Y Xue","year":"2004","unstructured":"Xue Y, Li ZR, Yap CW, Sun LZ, Chen X, Chen YZ (2004) J Chem Inf Comput Sci 44:1630. doi: 10.1021\/ci049869h","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR74","doi-asserted-by":"crossref","first-page":"1497","DOI":"10.1021\/ci049971e","volume":"44","author":"Y Xue","year":"2004","unstructured":"Xue Y, Yap CW, Sun LZ, Cao ZW, Wang JF, Chen YZ (2004) J Chem Inf Comput Sci 44:1497. doi: 10.1021\/ci049971e","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR75","doi-asserted-by":"crossref","first-page":"1693","DOI":"10.1021\/ci049820b","volume":"44","author":"CX Xue","year":"2004","unstructured":"Xue CX, Zhang RS, Liu HX, Yao XJ, Liu MC, Hu ZD et al (2004) J Chem Inf Comput Sci 44:1693. doi: 10.1021\/ci049820b","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR76","doi-asserted-by":"crossref","first-page":"950","DOI":"10.1021\/ci034280o","volume":"44","author":"CX Xue","year":"2004","unstructured":"Xue CX, Zhang RS, Liu MC, Hu ZD, Fan BT (2004) J Chem Inf Comput Sci 44:950. doi: 10.1021\/ci034280o","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR77","doi-asserted-by":"crossref","first-page":"1267","DOI":"10.1021\/ci049934n","volume":"44","author":"CX Xue","year":"2004","unstructured":"Xue CX, Zhang RS, Liu HX, Liu MC, Hu ZD, Fan BT (2004) J Chem Inf Comput Sci 44:1267. doi: 10.1021\/ci049934n","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR78","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1016\/S1359-6446(01)00173-8","volume":"6","author":"L Terfloth","year":"2001","unstructured":"Terfloth L, Gasteiger J (2001) Drug Discov Today 6:102. doi: 10.1016\/S1359-6446(01)00173-8","journal-title":"Drug Discov Today"},{"key":"9225_CR79","doi-asserted-by":"crossref","first-page":"395","DOI":"10.1016\/S0165-9936(03)00607-1","volume":"22","author":"K Baumann","year":"2003","unstructured":"Baumann K (2003) Trends Analyt Chem 22:395. doi: 10.1016\/S0165-9936(03)00607-1","journal-title":"Trends Analyt Chem"},{"key":"9225_CR80","doi-asserted-by":"crossref","first-page":"276","DOI":"10.1021\/ci0341565","volume":"44","author":"N Baurin","year":"2004","unstructured":"Baurin N, Mozziconacci JC, Arnoult E, Chavatte P, Marot C, Morin-Allory L (2004) J Chem Inf Comput Sci 44:276. doi: 10.1021\/ci0341565","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR81","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1021\/ci049766z","volume":"45","author":"B Hemmateenejad","year":"2005","unstructured":"Hemmateenejad B, Safarpour MA, Miri R, Nesari N (2005) J Chem Inf Model 45:190. doi: 10.1021\/ci049766z","journal-title":"J Chem Inf Model"},{"key":"9225_CR82","unstructured":"Barrett SJ, Langdon WB (2005) In: Ashutosh T, Joshua K, Erel A, Keshav D, Rajkumar R (eds) Applications of soft computing: recent trends. Springer Publisher, p 99"},{"key":"9225_CR83","doi-asserted-by":"crossref","first-page":"777","DOI":"10.1021\/ci049628+","volume":"45","author":"P Itskowitz","year":"2005","unstructured":"Itskowitz P, Tropsha A (2005) J Chem Inf Model 45:777. doi: 10.1021\/ci049628\u00b1","journal-title":"J Chem Inf Model"},{"key":"9225_CR84","doi-asserted-by":"crossref","first-page":"1279","DOI":"10.1021\/ci00022a009","volume":"34","author":"BT Luke","year":"1994","unstructured":"Luke BT (1994) J Chem Inf Comput Sci 34:1279. doi: 10.1021\/ci00022a009","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR85","doi-asserted-by":"crossref","first-page":"176","DOI":"10.1021\/ci000336s","volume":"41","author":"S Izrailev","year":"2001","unstructured":"Izrailev S, Agrafiotis D (2001) J Chem Inf Comput Sci 41:176. doi: 10.1021\/ci000336s","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR86","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1080\/10629360290014296","volume":"13","author":"S Izrailev","year":"2002","unstructured":"Izrailev S, Agrafiotis DK (2002) SAR QSAR Environ Res 13:417. doi: 10.1080\/10629360290014296","journal-title":"SAR QSAR Environ Res"},{"key":"9225_CR87","doi-asserted-by":"crossref","first-page":"1098","DOI":"10.1021\/jm0104668","volume":"45","author":"DK Agrafiotis","year":"2002","unstructured":"Agrafiotis DK, Cede\u00f1o W (2002) J Med Chem 45:1098. doi: 10.1021\/jm0104668","journal-title":"J Med Chem"},{"key":"9225_CR88","doi-asserted-by":"crossref","first-page":"854","DOI":"10.1021\/ci00020a020","volume":"34","author":"D Rogers","year":"1994","unstructured":"Rogers D, Hopfinger AJ (1994) J Chem Inf Comput Sci 34:854. doi: 10.1021\/ci00020a020","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR89","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/S0169-7439(98)00051-3","volume":"41","author":"R Leardi","year":"1998","unstructured":"Leardi R, Gonzalez AL (1998) Chemom Intell Lab Syst 41:195. doi: 10.1016\/S0169-7439(98)00051-3","journal-title":"Chemom Intell Lab Syst"},{"key":"9225_CR90","doi-asserted-by":"crossref","first-page":"643","DOI":"10.1002\/1099-128X(200009\/12)14:5\/6<643::AID-CEM621>3.0.CO;2-E","volume":"14","author":"R Leardi","year":"2000","unstructured":"Leardi R (2000) J Chemometr 14:643. doi:10.1002\/1099-128X(200009\/12)14:5\/6<643::AID-CEM621>3.0.CO;2-E","journal-title":"J Chemometr"},{"key":"9225_CR91","doi-asserted-by":"crossref","first-page":"853","DOI":"10.1248\/yakushi.125.853","volume":"125","author":"M Hashida","year":"2005","unstructured":"Hashida M (2005) Yakugaku Zasshi 125:853. doi: 10.1248\/yakushi.125.853 Article in Japanese","journal-title":"Yakugaku Zasshi"},{"key":"9225_CR92","first-page":"210","volume":"9","author":"M Guangli","year":"2006","unstructured":"Guangli M, Yiyu C (2006) J Pharm Pharm Sci 9:210","journal-title":"J Pharm Pharm Sci"},{"key":"9225_CR93","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/j.bmc.2005.08.009","volume":"14","author":"MP Gonz\u00e1lez","year":"2006","unstructured":"Gonz\u00e1lez MP, Caballero J, Tundidor-Camba A, Helguera AM, Fern\u00e1ndez M (2006) Bioorg Med Chem 14:200. doi: 10.1016\/j.bmc.2005.08.009","journal-title":"Bioorg Med Chem"},{"key":"9225_CR94","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1016\/S0166-1280(03)00418-4","volume":"635","author":"B Hemmateenejad","year":"2003","unstructured":"Hemmateenejad B, Safarpour MA, Taghavi F (2003) J Mol Struct THEOCHEM 635:183. doi: 10.1016\/S0166-1280(03)00418-4","journal-title":"J Mol Struct THEOCHEM"},{"key":"9225_CR95","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1016\/j.chemolab.2004.09.005","volume":"75","author":"B Hemmateenejad","year":"2005","unstructured":"Hemmateenejad B (2005) Chemom Intell Lab Syst 75:231. doi: 10.1016\/j.chemolab.2004.09.005","journal-title":"Chemom Intell Lab Syst"},{"key":"9225_CR96","doi-asserted-by":"crossref","first-page":"649","DOI":"10.1016\/j.ejmech.2006.12.020","volume":"42","author":"M Jalali-Heravi","year":"2007","unstructured":"Jalali-Heravi M, Kyani A (2007) Eur J Med Chem 42:649. doi: 10.1016\/j.ejmech.2006.12.020","journal-title":"Eur J Med Chem"},{"key":"9225_CR97","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1021\/ci00023a011","volume":"35","author":"JM Sutter","year":"1995","unstructured":"Sutter JM, Dixon SL, Jurs PC (1995) J Chem Inf Comput Sci 35:77. doi: 10.1021\/ci00023a011","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR98","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1021\/ci980033m","volume":"40","author":"W Zheng","year":"2000","unstructured":"Zheng W, Tropsha A (2000) J Chem Inf Comput Sci 40:185. doi: 10.1021\/ci980033m","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR99","doi-asserted-by":"crossref","first-page":"393","DOI":"10.1021\/ci0101049","volume":"42","author":"P Blower","year":"2002","unstructured":"Blower P, Fligner M, Verducci J, Bjoraker J (2002) J Chem Inf Comput Sci 42:393. doi: 10.1021\/ci0101049","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR100","doi-asserted-by":"crossref","first-page":"2535","DOI":"10.1002\/jps.20117","volume":"93","author":"C Ng","year":"2004","unstructured":"Ng C, Xiao Y, Putnam W, Lum B, Tropsha A (2004) J Pharm Sci 93:2535. doi: 10.1002\/jps.20117","journal-title":"J Pharm Sci"},{"key":"9225_CR101","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1016\/S0360-8352(00)00043-7","volume":"38","author":"M Hasan","year":"2000","unstructured":"Hasan M, AlKhamis T, Ali J (2000) Comput Ind Eng 38:323. doi: 10.1016\/S0360-8352(00)00043-7","journal-title":"Comput Ind Eng"},{"key":"9225_CR102","doi-asserted-by":"crossref","first-page":"1082","DOI":"10.1016\/j.bmcl.2006.11.022","volume":"17","author":"M Jung","year":"2007","unstructured":"Jung M, Tak J, Lee Y, Jung Y (2007) Bioorg Med Chem Lett 17:1082. doi: 10.1016\/j.bmcl.2006.11.022","journal-title":"Bioorg Med Chem Lett"},{"key":"9225_CR103","doi-asserted-by":"crossref","first-page":"800","DOI":"10.1021\/ci050022a","volume":"45","author":"R Guha","year":"2005","unstructured":"Guha R, Jurs PC (2005) J Chem Inf Model 45:800. doi: 10.1021\/ci050022a","journal-title":"J Chem Inf Model"},{"key":"9225_CR104","doi-asserted-by":"crossref","first-page":"1109","DOI":"10.1021\/ci050110v","volume":"45","author":"R Guha","year":"2005","unstructured":"Guha R, Stanton DT, Jurs PC (2005) J Chem Inf Model 45:1109. doi: 10.1021\/ci050110v","journal-title":"J Chem Inf Model"},{"key":"9225_CR105","doi-asserted-by":"crossref","first-page":"1423","DOI":"10.1021\/ci0340658","volume":"43","author":"DT Stanton","year":"2003","unstructured":"Stanton DT (2003) J Chem Inf Comput Sci 43:1423. doi: 10.1021\/ci0340658","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR106","doi-asserted-by":"crossref","first-page":"989","DOI":"10.1021\/ci600563w","volume":"47","author":"D Dutta","year":"2007","unstructured":"Dutta D, Guha R, Wild D, Chen T (2007) J Chem Inf Model 47:989. doi: 10.1021\/ci600563w","journal-title":"J Chem Inf Model"},{"key":"9225_CR107","doi-asserted-by":"crossref","first-page":"2179","DOI":"10.1021\/ci049849f","volume":"44","author":"R Guha","year":"2004","unstructured":"Guha R, Jurs PC (2004) J Chem Inf Comput Sci 44:2179. doi: 10.1021\/ci049849f","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR108","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1023\/B:JCAM.0000021861.31978.da","volume":"17","author":"BF Jensen","year":"2003","unstructured":"Jensen BF, S\u00f8rensen MD, Kissmeyer AM, Bj\u00f6rkling F, Sonne K, Engelsen SB et al (2003) J Comput Aided Mol Des 17:849. doi: 10.1023\/B:JCAM.0000021861.31978.da","journal-title":"J Comput Aided Mol Des"},{"key":"9225_CR109","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1016\/j.chemolab.2007.05.001","volume":"88","author":"PR Duchowicz","year":"2007","unstructured":"Duchowicz PR, Gonz\u00e1lez MP, Helguera AM, Dias Soeiro Cordeiro MN, Castro EA (2007) Chemom Intell Lab Syst 88:197. doi: 10.1016\/j.chemolab.2007.05.001","journal-title":"Chemom Intell Lab Syst"},{"key":"9225_CR110","doi-asserted-by":"crossref","first-page":"1579","DOI":"10.2174\/156802606778108915","volume":"6","author":"T Fox","year":"2006","unstructured":"Fox T, Kriegl JM (2006) Curr Top Med Chem 6:1579. doi: 10.2174\/156802606778108915","journal-title":"Curr Top Med Chem"},{"key":"9225_CR111","doi-asserted-by":"crossref","first-page":"1609","DOI":"10.2174\/156802606778108951","volume":"6","author":"R Arimoto","year":"2006","unstructured":"Arimoto R (2006) Curr Top Med Chem 6:1609. doi: 10.2174\/156802606778108951","journal-title":"Curr Top Med Chem"},{"key":"9225_CR112","doi-asserted-by":"crossref","first-page":"1593","DOI":"10.2174\/156802606778108942","volume":"6","author":"CW Yap","year":"2006","unstructured":"Yap CW, Xue Y, Li ZR, Chen YZ (2006) Curr Top Med Chem 6:1593. doi: 10.2174\/156802606778108942","journal-title":"Curr Top Med Chem"},{"key":"9225_CR113","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1016\/S0065-2423(06)43005-5","volume":"43","author":"LJ Jolivette","year":"2007","unstructured":"Jolivette LJ, Ekins S (2007) Adv Clin Chem 43:131. doi: 10.1016\/S0065-2423(06)43005-5","journal-title":"Adv Clin Chem"},{"key":"9225_CR114","doi-asserted-by":"crossref","first-page":"4367","DOI":"10.1021\/jm0601553","volume":"49","author":"MG Hudelson","year":"2006","unstructured":"Hudelson MG, Jones JP (2006) J Med Chem 49:4367. doi: 10.1021\/jm0601553","journal-title":"J Med Chem"},{"key":"9225_CR115","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1021\/jm060333s","volume":"50","author":"BF Jensen","year":"2007","unstructured":"Jensen BF, Vind C, Padkjaer SB, Brockhoff PB, Refsgaard HH (2007) J Med Chem 50:501. doi: 10.1021\/jm060333s","journal-title":"J Med Chem"},{"key":"9225_CR116","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","volume":"45","author":"L Breiman","year":"2001","unstructured":"Breiman L (2001) Mach Learn 45:5. doi: 10.1023\/A:1010933404324","journal-title":"Mach Learn"},{"key":"9225_CR117","doi-asserted-by":"crossref","first-page":"1947","DOI":"10.1021\/ci034160g","volume":"43","author":"V Svetnik","year":"2003","unstructured":"Svetnik V, Liaw A, Tong C, Culberson JC, Sheridan RP, Feuston BP (2003) Chem Inf Comput Sci 43:1947. doi: 10.1021\/ci034160g","journal-title":"Chem Inf Comput Sci"},{"key":"9225_CR118","doi-asserted-by":"crossref","first-page":"2262","DOI":"10.1021\/jm050200r","volume":"49","author":"F Lombardo","year":"2006","unstructured":"Lombardo F, Obach RS, Dicapua FM, Bakken GA, Lu J, Potter DM et al (2006) J Med Chem 49:2262. doi: 10.1021\/jm050200r","journal-title":"J Med Chem"},{"key":"9225_CR119","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1021\/ci050520j","volume":"47","author":"QY Zhang","year":"2007","unstructured":"Zhang QY, Aires-de-Sousa J (2007) J Chem Inf Model 47:1. doi: 10.1021\/ci050520j","journal-title":"J Chem Inf Model"},{"key":"9225_CR120","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1021\/ci600332j","volume":"47","author":"CL Bruce","year":"2007","unstructured":"Bruce CL, Melville JL, Pickett SD, Hirst JD (2007) J Chem Inf Model 47:219. doi: 10.1021\/ci600332j","journal-title":"J Chem Inf Model"},{"key":"9225_CR121","doi-asserted-by":"crossref","unstructured":"Sakiyama Y, Yuki H, Moriya T, Hattori K, Suzuki M, Shimada K, Honma T (2007) J Mol Graph Model 27. doi: 10.1016\/j.jmgm.2007.06.005","DOI":"10.1016\/j.jmgm.2007.06.005"},{"key":"9225_CR122","first-page":"123","volume":"24","author":"L Breiman","year":"1996","unstructured":"Breiman L (1996) Mach Learn 24:123","journal-title":"Mach Learn"},{"key":"9225_CR123","doi-asserted-by":"crossref","first-page":"1651","DOI":"10.1214\/aos\/1024691352","volume":"26","author":"RE Schapire","year":"1998","unstructured":"Schapire RE, Freund Y, Bartlett P, Lee WS (1998) Ann Statist 26:1651. doi: 10.1214\/aos\/1024691352","journal-title":"Ann Statist"},{"key":"9225_CR124","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1080\/10629360600934168","volume":"17","author":"A Koike","year":"2006","unstructured":"Koike A (2006) SAR QSAR Environ Res 17:497. doi: 10.1080\/10629360600934168","journal-title":"SAR QSAR Environ Res"},{"key":"9225_CR125","doi-asserted-by":"crossref","first-page":"786","DOI":"10.1021\/ci0500379","volume":"45","author":"V Svetnik","year":"2005","unstructured":"Svetnik V, Wang T, Tong C, Liaw A, Sheridan RP, Song Q (2005) J Chem Inf Model 45:786. doi: 10.1021\/ci0500379","journal-title":"J Chem Inf Model"},{"key":"9225_CR126","doi-asserted-by":"crossref","first-page":"2106","DOI":"10.1021\/ci034092y","volume":"43","author":"S Ren","year":"2003","unstructured":"Ren S, Kim H (2003) J Chem Inf Comput Sci 43:2106. doi: 10.1021\/ci034092y","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR127","doi-asserted-by":"crossref","first-page":"1679","DOI":"10.1021\/ci034046y","volume":"43","author":"S Ren","year":"2003","unstructured":"Ren S (2003) J Chem Inf Comput Sci 43:1679. doi: 10.1021\/ci034046y","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR128","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1016\/j.chemolab.2004.02.007","volume":"72","author":"QS Xu","year":"2004","unstructured":"Xu QS, Daszykowski M, Walczak B, Daeyaert F, de Jonge MR, Heeres J et al (2004) Chemom Intell Lab Syst 72:27. doi: 10.1016\/j.chemolab.2004.02.007","journal-title":"Chemom Intell Lab Syst"},{"key":"9225_CR129","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1016\/j.chemolab.2005.07.005","volume":"82","author":"QS Xu","year":"2006","unstructured":"Xu QS, Daeyaert F, Lewi PJ, Massart DL (2006) Chemom Intell Lab Syst 82:24. doi: 10.1016\/j.chemolab.2005.07.005","journal-title":"Chemom Intell Lab Syst"},{"key":"9225_CR130","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/j.chroma.2004.07.112","volume":"1055","author":"R Put","year":"2004","unstructured":"Put R, Xu QS, Massart DL, Vander Heyden Y (2004) J Chromatogr A 1055:11. doi: 10.1016\/j.chroma.2004.07.112","journal-title":"J Chromatogr A"},{"key":"9225_CR131","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1016\/j.eswa.2003.12.013","volume":"27","author":"SM Choua","year":"2004","unstructured":"Choua SM, Leeb TS, Shaoc YE, Chen IF (2004) Expert Syst Appl 27:133. doi: 10.1016\/j.eswa.2003.12.013","journal-title":"Expert Syst Appl"},{"key":"9225_CR132","doi-asserted-by":"crossref","first-page":"1021","DOI":"10.1016\/j.jpba.2005.05.034","volume":"39","author":"E Deconinck","year":"2005","unstructured":"Deconinck E, Xu QS, Put R, Coomans D, Massart DL, Vander Heyden Y (2005) J Pharm Biomed Anal 39:1021. doi: 10.1016\/j.jpba.2005.05.034","journal-title":"J Pharm Biomed Anal"},{"key":"9225_CR133","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1016\/j.chroma.2006.10.068","volume":"1138","author":"E Deconinck","year":"2007","unstructured":"Deconinck E, Ates H, Callebaut N, Van Gyseghem E, Vander Heyden Y (2007) J Chromatogr A 1138:190. doi: 10.1016\/j.chroma.2006.10.068","journal-title":"J Chromatogr A"},{"key":"9225_CR134","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1016\/j.jpba.2006.06.022","volume":"43","author":"E Deconinck","year":"2007","unstructured":"Deconinck E, Coomans D, Vander Heyden Y (2007) J Pharm Biomed Anal 43:119. doi: 10.1016\/j.jpba.2006.06.022","journal-title":"J Pharm Biomed Anal"},{"key":"9225_CR135","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1080\/10629360601054313","volume":"18","author":"A Goulon","year":"2007","unstructured":"Goulon A, Picot T, Duprat A, Dreyfus G (2007) SAR QSAR Environ Res 18:141. doi: 10.1080\/10629360601054313","journal-title":"SAR QSAR Environ Res"},{"key":"9225_CR136","doi-asserted-by":"crossref","first-page":"5072","DOI":"10.1021\/jm991030j","volume":"42","author":"G Schneider","year":"1999","unstructured":"Schneider G, Coassolo P, Lav\u00e9 T (1999) J Med Chem 42:5072. doi: 10.1021\/jm991030j","journal-title":"J Med Chem"},{"key":"9225_CR137","doi-asserted-by":"crossref","first-page":"553","DOI":"10.2165\/00003088-200140070-00006","volume":"40","author":"J Zuegge","year":"2001","unstructured":"Zuegge J, Schneider G, Coassolo P, Lav\u00e9 T (2001) Clin Pharmacokinet 40:553. doi: 10.2165\/00003088-200140070-00006","journal-title":"Clin Pharmacokinet"},{"key":"9225_CR138","doi-asserted-by":"crossref","first-page":"182","DOI":"10.1007\/BF02977693","volume":"30","author":"S Lee","year":"2007","unstructured":"Lee S, Kim D (2007) Arch Pharm Res 30:182","journal-title":"Arch Pharm Res"},{"key":"9225_CR139","unstructured":"Lee PH, Cucurull-Sanchez L, Lu J, Du YJ (2007) J Comput Aided Mol Des [Epub ahead of print]"},{"key":"9225_CR140","doi-asserted-by":"crossref","first-page":"419","DOI":"10.1016\/S0960-894X(01)00771-5","volume":"12","author":"L Molnar","year":"2002","unstructured":"Molnar L, Keseru GM (2002) Bioorg Med Chem Lett 12:419. doi: 10.1016\/S0960-894X(01)00771-5","journal-title":"Bioorg Med Chem Lett"},{"key":"9225_CR141","doi-asserted-by":"crossref","first-page":"1077","DOI":"10.1124\/dmd.31.9.1077","volume":"31","author":"S Ekins","year":"2003","unstructured":"Ekins S, Berbaum J, Harrison RK (2003) Drug Metab Dispos 31:1077. doi: 10.1124\/dmd.31.9.1077","journal-title":"Drug Metab Dispos"},{"key":"9225_CR142","doi-asserted-by":"crossref","first-page":"1401","DOI":"10.1023\/A:1025702009611","volume":"20","author":"S Wanchana","year":"2003","unstructured":"Wanchana S, Yamashita F, Hashida M (2003) Pharm Res 20:1401. doi: 10.1023\/A:1025702009611","journal-title":"Pharm Res"},{"key":"9225_CR143","doi-asserted-by":"crossref","first-page":"1971","DOI":"10.1021\/ci049850e","volume":"44","author":"C Merkwirth","year":"2004","unstructured":"Merkwirth C, Mauser H, Schulz-Gasch T, Roche O, Stahl M, Lengauer T (2004) J Chem Inf Comput Sci 44:1971. doi: 10.1021\/ci049850e","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR144","doi-asserted-by":"crossref","first-page":"491","DOI":"10.1002\/qsar.200430925","volume":"24","author":"JM Kriegl","year":"2005","unstructured":"Kriegl JM, Arnhold T, Beck B, Fox T (2005) QSAR Comb Sci 24:491. doi: 10.1002\/qsar.200430925","journal-title":"QSAR Comb Sci"},{"key":"9225_CR145","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1177\/1087057104274091","volume":"10","author":"R Arimoto","year":"2005","unstructured":"Arimoto R, Prasad MA, Gifford EM (2005) J Biomol Screen 10:97. doi: 10.1177\/1087057104274091","journal-title":"J Biomol Screen"},{"key":"9225_CR146","doi-asserted-by":"crossref","first-page":"192","DOI":"10.2174\/157018007780077462","volume":"4","author":"DS Zhou","year":"2007","unstructured":"Zhou DS, Liu RF, Otmani SA, Grimm SW, Zauhar RJ, Zamora I (2007) Lett Drug Des Discov 4:192. doi: 10.2174\/157018007780077462","journal-title":"Lett Drug Des Discov"},{"key":"9225_CR147","doi-asserted-by":"crossref","first-page":"1308","DOI":"10.1021\/ci030283p","volume":"43","author":"RG Susnow","year":"2003","unstructured":"Susnow RG, Dixon SL (2003) J Chem Inf Comput Sci 43:1308. doi: 10.1021\/ci030283p","journal-title":"J Chem Inf Comput Sci"},{"key":"9225_CR148","doi-asserted-by":"crossref","first-page":"1287","DOI":"10.1021\/jm049254b","volume":"48","author":"SE O\u2019Brien","year":"2005","unstructured":"O\u2019Brien SE, de Groot MJ (2005) J Med Chem 48:1287. doi: 10.1021\/jm049254b","journal-title":"J Med Chem"},{"key":"9225_CR149","doi-asserted-by":"crossref","first-page":"5154","DOI":"10.1021\/jm048959a","volume":"48","author":"KK Chohan","year":"2005","unstructured":"Chohan KK, Paine SW, Mistry J, Barton P, Davis AM (2005) J Med Chem 48:5154. doi: 10.1021\/jm048959a","journal-title":"J Med Chem"},{"key":"9225_CR150","doi-asserted-by":"crossref","first-page":"6231","DOI":"10.1021\/jm060267u","volume":"49","author":"J Burton","year":"2006","unstructured":"Burton J, Ijjaali I, Barberan O, Petitet F, Vercauteren DP, Michel A (2006) J Med Chem 49:6231. doi: 10.1021\/jm060267u","journal-title":"J Med Chem"},{"key":"9225_CR151","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1080\/10629360412331319871","volume":"16","author":"N Manga","year":"2005","unstructured":"Manga N, Duffy JC, Rowe PH, Cronin MT (2005) SAR QSAR Environ Res 16:43. doi: 10.1080\/10629360412331319871","journal-title":"SAR QSAR Environ Res"},{"key":"9225_CR152","doi-asserted-by":"crossref","first-page":"1688","DOI":"10.1021\/ci700010t","volume":"47","author":"L Terfloth","year":"2007","unstructured":"Terfloth L, Bienfait B, Gasteiger J (2007) J Chem Inf Model 47:1688. doi: 10.1021\/ci700010t","journal-title":"J Chem Inf Model"},{"key":"9225_CR153","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1007\/978-1-4757-9480-9_43","volume":"387","author":"JP Jones","year":"1996","unstructured":"Jones JP, Shou M, Korzekwa KR (1996) Adv Exp Med Biol 387:355","journal-title":"Adv Exp Med Biol"},{"key":"9225_CR154","doi-asserted-by":"crossref","first-page":"6970","DOI":"10.1021\/jm050529c","volume":"48","author":"G Cruciani","year":"2005","unstructured":"Cruciani G, Carosati E, De Boeck B, Ethirajulu K, Mackie C, Howe T et al (2005) J Med Chem 48:6970. doi: 10.1021\/jm050529c","journal-title":"J Med Chem"},{"key":"9225_CR155","doi-asserted-by":"crossref","first-page":"976","DOI":"10.1124\/dmd.105.008631","volume":"34","author":"D Zhou","year":"2006","unstructured":"Zhou D, Afzelius L, Grimm SW, Andersson TB, Zauhar RJ, Zamora I (2006) Drug Metab Dispos 34:976","journal-title":"Drug Metab Dispos"},{"key":"9225_CR156","doi-asserted-by":"crossref","first-page":"2417","DOI":"10.1021\/jm0508538","volume":"49","author":"C Graaf de","year":"2006","unstructured":"de Graaf C, Oostenbrink C, Keizers PH, van der Wijst T, Jongejan A, Vermeulen NP (2006) J Med Chem 49:2417. doi: 10.1021\/jm0508538","journal-title":"J Med Chem"},{"key":"9225_CR157","doi-asserted-by":"crossref","first-page":"3173","DOI":"10.1021\/jm0613471","volume":"50","author":"RP Sheridan","year":"2007","unstructured":"Sheridan RP, Korzekwa KR, Torres RA, Walker MJ (2007) J Med Chem 50:3173. doi: 10.1021\/jm0613471","journal-title":"J Med Chem"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-008-9225-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-008-9225-4\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-008-9225-4","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,5,6]],"date-time":"2020-05-06T14:54:36Z","timestamp":1588776876000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-008-9225-4"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2008,6,24]]},"references-count":157,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2008,11]]}},"alternative-id":["9225"],"URL":"https:\/\/doi.org\/10.1007\/s10822-008-9225-4","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2008,6,24]]}}}