{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,11]],"date-time":"2026-05-11T12:17:50Z","timestamp":1778501870123,"version":"3.51.4"},"reference-count":90,"publisher":"Springer Science and Business Media LLC","issue":"3-4","license":[{"start":{"date-parts":[[2008,1,15]],"date-time":"2008-01-15T00:00:00Z","timestamp":1200355200000},"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":[[2008,3]]},"DOI":"10.1007\/s10822-007-9163-6","type":"journal-article","created":{"date-parts":[[2008,1,14]],"date-time":"2008-01-14T14:12:15Z","timestamp":1200319935000},"page":"213-228","source":"Crossref","is-referenced-by-count":362,"title":["Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection\u2014What can we learn from earlier mistakes?"],"prefix":"10.1007","volume":"22","author":[{"given":"Johannes","family":"Kirchmair","sequence":"first","affiliation":[]},{"given":"Patrick","family":"Markt","sequence":"additional","affiliation":[]},{"given":"Simona","family":"Distinto","sequence":"additional","affiliation":[]},{"given":"Gerhard","family":"Wolber","sequence":"additional","affiliation":[]},{"given":"Thierry","family":"Langer","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2008,1,15]]},"reference":[{"key":"9163_CR1","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1016\/j.drudis.2006.05.012","volume":"11","author":"G Klebe","year":"2006","unstructured":"Klebe G (2006) Drug Discovery Today 11:580\u2013594","journal-title":"Drug Discovery Today"},{"key":"9163_CR2","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1016\/S1359-6446(01)02091-8","volume":"7","author":"G Schneider","year":"2002","unstructured":"Schneider G, Bohm H-J (2002) Drug Discovery Today 7:64\u201370","journal-title":"Drug Discovery Today"},{"key":"9163_CR3","doi-asserted-by":"crossref","first-page":"401","DOI":"10.1021\/ci0503255","volume":"46","author":"H Chen","year":"2006","unstructured":"Chen H, Lyne PD, Giordanetto F, Lovell T, Li J (2006) J Chem Inf Model 46:401\u2013415","journal-title":"J Chem Inf Model"},{"key":"9163_CR4","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1002\/prot.20497","volume":"60","author":"JC Cole","year":"2005","unstructured":"Cole JC, Murray CW, Nissink JWM, Taylor RD, Taylor R (2005) Proteins: Struct Funct Bioinf 60:325\u2013332","journal-title":"Proteins: Struct Funct Bioinf"},{"key":"9163_CR5","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1021\/jm0302997","volume":"47","author":"M Kontoyianni","year":"2004","unstructured":"Kontoyianni M, McClellan LM, Sokol GS (2004) J Med Chem 47:558\u2013565","journal-title":"J Med Chem"},{"key":"9163_CR6","doi-asserted-by":"crossref","first-page":"703","DOI":"10.1007\/s10822-006-9066-y","volume":"20","author":"TM Steindl","year":"2006","unstructured":"Steindl TM, Schuster D, Wolber G, Laggner C, Langer T (2006) J Comput Aided Mol Des 20:703\u2013715","journal-title":"J Comput Aided Mol Des"},{"key":"9163_CR7","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1021\/ci600321m","volume":"47","author":"TM Steindl","year":"2007","unstructured":"Steindl TM, Schuster D, Laggner C, Chuang K, Hoffmann RD, Langer T (2007) J Chem Inf Model 47:563\u2013571","journal-title":"J Chem Inf Model"},{"key":"9163_CR8","doi-asserted-by":"crossref","first-page":"2146","DOI":"10.1021\/ci6002043","volume":"46","author":"TM Steindl","year":"2006","unstructured":"Steindl TM, Schuster D, Laggner C, Langer T (2006) J Chem Inf Model 46:2146\u20132157","journal-title":"J Chem Inf Model"},{"key":"9163_CR9","doi-asserted-by":"crossref","first-page":"2512","DOI":"10.1021\/jm051211n","volume":"49","author":"C Sheng","year":"2006","unstructured":"Sheng C, Zhang W, Ji H, Zhang M, Song Y, Xu H, Zhu J, Miao Z, Jiang Q, Yao J, Zhou Y, Zhu J, Lue J (2006) J Med Chem 49:2512\u20132525","journal-title":"J Med Chem"},{"key":"9163_CR10","volume-title":"Pharmacophore perception, development and use in drug design","author":"OF G\u00fcner","year":"2000","unstructured":"G\u00fcner OF (2000) Pharmacophore perception, development and use in drug design. International University Line, La Jolla, CA"},{"key":"9163_CR11","unstructured":"Catalyst; Accelrys: San Diego, CA"},{"key":"9163_CR12","doi-asserted-by":"crossref","first-page":"793","DOI":"10.1021\/ci034289q","volume":"44","author":"ML Verdonk","year":"2004","unstructured":"Verdonk ML, Berdini V, Hartshorn MJ, Mooij WTM, Murray CW, Taylor RD, Watson P (2004) J Chem Inf Comput Sci 44:793\u2013806","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR13","doi-asserted-by":"crossref","first-page":"809","DOI":"10.1002\/qsar.200510120","volume":"24","author":"L Weber","year":"2005","unstructured":"Weber L (2005) QSAR Comb Sci 24:809\u2013823","journal-title":"QSAR Comb Sci"},{"key":"9163_CR14","unstructured":"Wolber G, Langer T (2000) 13th European symposium on quantitative structure-activity relationships, Duesseldorf, Germany, Aug 27 - Sept 1, 2000"},{"key":"9163_CR15","doi-asserted-by":"crossref","first-page":"407","DOI":"10.1002\/qsar.200630101","volume":"26","author":"A Schueller","year":"2007","unstructured":"Schueller A, Haehnke V, Schneider G (2007) QSAR Comb Sci 26:407\u2013410","journal-title":"QSAR Comb Sci"},{"key":"9163_CR16","doi-asserted-by":"crossref","first-page":"6789","DOI":"10.1021\/jm0608356","volume":"49","author":"N Huang","year":"2006","unstructured":"Huang N, Shoichet BK, Irwin JJ (2006) J Med Chem 49:6789\u20136801","journal-title":"J Med Chem"},{"key":"9163_CR17","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1021\/ci020055f","volume":"43","author":"Y Pan","year":"2003","unstructured":"Pan Y, Huang N, Cho S, MacKerell AD Jr (2003) J Chem Inf Comput Sci 43:267\u2013272","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR18","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/S0022-2836(95)80037-9","volume":"245","author":"G Jones","year":"1995","unstructured":"Jones G, Willett P, Glen RC (1995) J Mol Biol 245:43\u201353","journal-title":"J Mol Biol"},{"key":"9163_CR19","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"G Jones","year":"1997","unstructured":"Jones G, Willett P, Glen RC, Leach AR, Taylor R (1997) J Mol Biol 267:727\u2013748","journal-title":"J Mol Biol"},{"key":"9163_CR20","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"JJ Irwin","year":"2005","unstructured":"Irwin JJ, Shoichet BK (2005) J Chem Inf Model 45:177\u2013182","journal-title":"J Chem Inf Model"},{"key":"9163_CR21","doi-asserted-by":"crossref","first-page":"1301","DOI":"10.1124\/mol.105.014068","volume":"68","author":"BS Edwards","year":"2005","unstructured":"Edwards BS, Bologa C, Young SM, Balakin KV, Prossnitz ER, Savchuck NP, Sklar LA, Oprea TI (2005) Mol Pharmacol 68:1301\u20131310","journal-title":"Mol Pharmacol"},{"key":"9163_CR22","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"HM Berman","year":"2000","unstructured":"Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE (2000) Nucleic Acids Res 28:235\u2013242","journal-title":"Nucleic Acids Res"},{"key":"9163_CR23","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1021\/ci049885e","volume":"45","author":"G Wolber","year":"2005","unstructured":"Wolber G, Langer T (2005) J Chem Inf Model 45:160\u2013169","journal-title":"J Chem Inf Model"},{"key":"9163_CR24","doi-asserted-by":"crossref","first-page":"220","DOI":"10.1038\/nrd745","volume":"1","author":"MA Miller","year":"2002","unstructured":"Miller MA (2002) Nat Rev Drug Discovery 1:220\u2013227","journal-title":"Nat Rev Drug Discovery"},{"key":"9163_CR25","doi-asserted-by":"crossref","first-page":"1908","DOI":"10.1021\/ci050185z","volume":"45","author":"AJS Knox","year":"2005","unstructured":"Knox AJS, Meegan MJ, Carta G, Lloyd DG (2005) J Chem Inf Model 45:1908\u20131919","journal-title":"J Chem Inf Model"},{"key":"9163_CR26","unstructured":"Moe; Chemical Computing Group: Montreal, QC, Canada"},{"key":"9163_CR27","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1081\/RRS-120026975","volume":"23","author":"P Pospisil","year":"2003","unstructured":"Pospisil P, Ballmer P, Scapozza L, Folkers G (2003) J Recept Signal Transduction 23:361\u2013371","journal-title":"J Recept Signal Transduction"},{"key":"9163_CR28","doi-asserted-by":"crossref","first-page":"2342","DOI":"10.1021\/ci060109b","volume":"46","author":"F Oellien","year":"2006","unstructured":"Oellien F, Cramer J, Beyer C, Ihlenfeldt W-D, Selzer PM (2006) J Chem Inf Comput Sci 46:2342\u20132354","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR29","doi-asserted-by":"crossref","first-page":"983","DOI":"10.1021\/ci9800211","volume":"38","author":"P Willett","year":"1998","unstructured":"Willett P, Barnard JM, Downs GM (1998) J Chem Inf Comput Sci 38:983\u2013996","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR30","doi-asserted-by":"crossref","first-page":"379","DOI":"10.1021\/ci970437z","volume":"38","author":"DR Flower","year":"1998","unstructured":"Flower DR (1998) J Chem Inf Comput Sci 38:379\u2013386","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR31","doi-asserted-by":"crossref","first-page":"17405","DOI":"10.1074\/jbc.M007475200","volume":"276","author":"H Brandstetter","year":"2001","unstructured":"Brandstetter H, Grams F, Glitz D, Lang A, Huber R, Bode W, Krell H-W, Engh RA (2001) J Biol Chem 276:17405\u201317412","journal-title":"J Biol Chem"},{"key":"9163_CR32","doi-asserted-by":"crossref","first-page":"1043","DOI":"10.1006\/jmbi.1996.0865","volume":"266","author":"X Yan","year":"1997","unstructured":"Yan X, Hollis T, Svinth M, Day P, Monzingo AF, Milne GWA, Robertus JD (1997) J Mol Biol 266:1043\u20131049","journal-title":"J Mol Biol"},{"key":"9163_CR33","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1016\/0263-7855(94)80101-0","volume":"12","author":"PHJ Nederkoorn","year":"1994","unstructured":"Nederkoorn PHJ, Vernooijs P, Donne-Op den Kelder GM, Baerends EJ, Timmerman H (1994) J Mol Graph 12:242\u2013256","journal-title":"J Mol Graph"},{"key":"9163_CR34","unstructured":"Tautomer; Molecular Networks GmbH: Erlangen, Germany"},{"key":"9163_CR35","unstructured":"Pospisil P, Ballmer P, Scapozza L, Folkers G (2004) 15th European symposium on Structure-Activity Relationships (QSAR) and molecular modelling, Istanbul, Turkey, Sept 5\u201310, 2004"},{"key":"9163_CR36","doi-asserted-by":"crossref","first-page":"1923","DOI":"10.1021\/ci700136x","volume":"47","author":"J Li","year":"2007","unstructured":"Li J, Ehlers T, Sutter J, Varma-O\u2019Brien S, Kirchmair J (2007) J Chem Inf Model 47:1923\u20131932","journal-title":"J Chem Inf Model"},{"key":"9163_CR37","doi-asserted-by":"crossref","first-page":"422","DOI":"10.1021\/ci049753l","volume":"45","author":"J Kirchmair","year":"2005","unstructured":"Kirchmair J, Laggner C, Wolber G, Langer T (2005) J Chem Inf Model 45:422\u2013430","journal-title":"J Chem Inf Model"},{"key":"9163_CR38","doi-asserted-by":"crossref","first-page":"1848","DOI":"10.1021\/ci060084g","volume":"46","author":"J Kirchmair","year":"2006","unstructured":"Kirchmair J, Wolber G, Laggner C, Langer T (2006) J Chem Inf Model 46:1848\u20131861","journal-title":"J Chem Inf Model"},{"key":"9163_CR39","doi-asserted-by":"crossref","first-page":"1609","DOI":"10.1021\/ci7000378","volume":"47","author":"K Onodera","year":"2007","unstructured":"Onodera K, Satou K, Hirota H (2007) J Chem Inf Model 47:1609\u20131618","journal-title":"J Chem Inf Model"},{"key":"9163_CR40","unstructured":"Corina; Molecular Networks GmbH: Erlangen, Germany"},{"key":"9163_CR41","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1007\/s10822-006-9044-4","volume":"20","author":"G Carta","year":"2006","unstructured":"Carta G, Onnis V, Knox AJS, Fayne D, Lloyd DG (2006) J Comput Aided Mol Des 20:179\u2013190","journal-title":"J Comput Aided Mol Des"},{"key":"9163_CR42","doi-asserted-by":"crossref","first-page":"1035","DOI":"10.1021\/jm0003992","volume":"44","author":"M Stahl","year":"2001","unstructured":"Stahl M, Rarey M (2001) J Med Chem 44:1035\u20131042","journal-title":"J Med Chem"},{"key":"9163_CR43","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1016\/S1093-3263(01)00125-5","volume":"20","author":"RD Clark","year":"2002","unstructured":"Clark RD, Strizhev A, Leonard JM, Blake JF, Matthew JB (2002) J Mol Graph Model 20:281\u2013295","journal-title":"J Mol Graph Model"},{"key":"9163_CR44","doi-asserted-by":"crossref","first-page":"5100","DOI":"10.1021\/jm990352k","volume":"42","author":"PS Charifson","year":"1999","unstructured":"Charifson PS, Corkery JJ, Murcko MA, Walters WP (1999) J Med Chem 42:5100\u20135109","journal-title":"J Med Chem"},{"key":"9163_CR45","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1007\/s00894-002-0112-y","volume":"9","author":"T Schulz-Gasch","year":"2003","unstructured":"Schulz-Gasch T, Stahl M (2003) J Mol Mod 9:47\u201357","journal-title":"J Mol Mod"},{"key":"9163_CR46","doi-asserted-by":"crossref","first-page":"5912","DOI":"10.1021\/jm050362n","volume":"49","author":"GL Warren","year":"2006","unstructured":"Warren GL, Andrews CW, Capelli A-M, Clarke B, LaLonde J, Lambert MH, Lindvall M, Nevins N, Semus SF, Senger S, Tedesco G, Wall ID, Woolven JM, Peishoff CE, Head MS (2006) J Med Chem 49:5912\u20135931","journal-title":"J Med Chem"},{"key":"9163_CR47","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1002\/prot.20149","volume":"57","author":"E Kellenberger","year":"2004","unstructured":"Kellenberger E, Rodrigo J, Muller P, Rognan D (2004) Proteins: Struct, Funct, Bioinf 57:225\u2013242","journal-title":"Proteins: Struct, Funct, Bioinf"},{"key":"9163_CR48","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1002\/prot.10232","volume":"49","author":"JWM Nissink","year":"2002","unstructured":"Nissink JWM, Murray C, Hartshorn M, Verdonk ML, Cole JC, Taylor R (2002) Proteins: Struct, Funct, Genet 49:457\u2013471","journal-title":"Proteins: Struct, Funct, Genet"},{"key":"9163_CR49","doi-asserted-by":"crossref","first-page":"6804","DOI":"10.1021\/jm0493818","volume":"47","author":"J Goto","year":"2004","unstructured":"Goto J, Kataoka R, Hirayama N (2004) J Med Chem 47:6804\u20136811","journal-title":"J Med Chem"},{"key":"9163_CR50","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1021\/ci049731z","volume":"45","author":"R Kristam","year":"2005","unstructured":"Kristam R, Gillet VJ, Lewis RA, Thorner D (2005) J Chem Inf Model 45:461\u2013476","journal-title":"J Chem Inf Model"},{"key":"9163_CR51","doi-asserted-by":"crossref","first-page":"228","DOI":"10.1002\/(SICI)1097-0134(19991101)37:2<228::AID-PROT8>3.0.CO;2-8","volume":"37","author":"B Kramer","year":"1999","unstructured":"Kramer B, Rarey M, Lengauer T (1999) Proteins 37:228\u2013241","journal-title":"Proteins"},{"key":"9163_CR52","doi-asserted-by":"crossref","first-page":"470","DOI":"10.1006\/jmbi.1996.0477","volume":"261","author":"M Rarey","year":"1996","unstructured":"Rarey M, Kramer B, Lengauer T, Klebe G (1996) J Mol Biol 261:470\u2013489","journal-title":"J Mol Biol"},{"key":"9163_CR53","doi-asserted-by":"crossref","first-page":"411","DOI":"10.1023\/A:1011115820450","volume":"15","author":"TJA Ewing","year":"2001","unstructured":"Ewing TJA, Makino S, Skillman AG, Kuntz ID (2001) J Comput Aided Mol Des 15:411\u2013428","journal-title":"J Comput Aided Mol Des"},{"key":"9163_CR54","doi-asserted-by":"crossref","first-page":"1175","DOI":"10.1002\/(SICI)1096-987X(19970715)18:9<1175::AID-JCC6>3.0.CO;2-O","volume":"18","author":"TJA Ewing","year":"1997","unstructured":"Ewing TJA, Kuntz ID (1997) J Comput Chem 18:1175\u20131189","journal-title":"J Comput Chem"},{"key":"9163_CR55","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","volume":"47","author":"RA Friesner","year":"2004","unstructured":"Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, Repasky MP, Knoll EH, Shelley M, Perry JK, Shaw DE, Francis P, Shenkin PS (2004) J Med Chem 47:1739\u20131749","journal-title":"J Med Chem"},{"key":"9163_CR56","doi-asserted-by":"crossref","first-page":"1750","DOI":"10.1021\/jm030644s","volume":"47","author":"TA Halgren","year":"2004","unstructured":"Halgren TA, Murphy RB, Friesner RA, Beard HS, Frye LL, Pollard WT, Banks JL (2004) J Med Chem 47:1750\u20131759","journal-title":"J Med Chem"},{"key":"9163_CR57","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1016\/S1093-3263(02)00164-X","volume":"21","author":"CM Venkatachalam","year":"2003","unstructured":"Venkatachalam CM, Jiang X, Oldfield T, Waldman M (2003) J Mol Graph Model 21:289\u2013307","journal-title":"J Mol Graph Model"},{"key":"9163_CR58","doi-asserted-by":"crossref","first-page":"499","DOI":"10.1021\/jm020406h","volume":"46","author":"AN Jain","year":"2003","unstructured":"Jain AN (2003) J Med Chem 46:499\u2013511","journal-title":"J Med Chem"},{"key":"9163_CR59","doi-asserted-by":"crossref","first-page":"76","DOI":"10.1002\/bip.10207","volume":"68","author":"MR McGann","year":"2003","unstructured":"McGann MR, Almond HR, Nicholls A, Grant JA, Brown FK (2003) Biopolymers 68:76\u201390","journal-title":"Biopolymers"},{"key":"9163_CR60","doi-asserted-by":"crossref","first-page":"2182","DOI":"10.1021\/ci700024q","volume":"47","author":"J Kirchmair","year":"2007","unstructured":"Kirchmair J, Ristic S, Eder K, Markt P, Wolber G, Laggner C, Langer T (2007) J Chem Inf Model 47:2182\u20132196","journal-title":"J Chem Inf Model"},{"key":"9163_CR61","doi-asserted-by":"crossref","first-page":"1635","DOI":"10.2174\/1381612033454595","volume":"9","author":"ML Teodoro","year":"2003","unstructured":"Teodoro ML, Kavraki LE (2003) Curr Pharm Des 9:1635\u20131648","journal-title":"Curr Pharm Des"},{"key":"9163_CR62","doi-asserted-by":"crossref","first-page":"377","DOI":"10.1006\/jmbi.2001.4551","volume":"308","author":"H Claussen","year":"2001","unstructured":"Claussen H, Buning C, Rarey M, Lengauer T (2001) J Mol Biol 308:377\u2013395","journal-title":"J Mol Biol"},{"key":"9163_CR63","doi-asserted-by":"crossref","first-page":"547","DOI":"10.1023\/A:1008015827877","volume":"13","author":"CW Murray","year":"1999","unstructured":"Murray CW, Baxter CA, Frenkel AD (1999) J Comput Aided Mol Des 13:547\u2013562","journal-title":"J Comput Aided Mol Des"},{"key":"9163_CR64","doi-asserted-by":"crossref","first-page":"1422","DOI":"10.1021\/ci010025x","volume":"41","author":"R Wang","year":"2001","unstructured":"Wang R, Wang S (2001) J Chem Inf Comput Sci 41:1422\u20131426","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR65","doi-asserted-by":"crossref","first-page":"2333","DOI":"10.1021\/jm001090l","volume":"44","author":"GE Terp","year":"2001","unstructured":"Terp GE, Johansen BN, Christensen IT, Jorgensen FS (2001) J Med Chem 44:2333\u20132343","journal-title":"J Med Chem"},{"key":"9163_CR66","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1023\/A:1016357811882","volume":"16","author":"R Wang","year":"2002","unstructured":"Wang R, Lai L, Wang S (2002) J Comput Aided Mol Des 16:11\u201326","journal-title":"J Comput Aided Mol Des"},{"key":"9163_CR67","doi-asserted-by":"crossref","first-page":"883","DOI":"10.1023\/A:1023866311551","volume":"16","author":"MI Zavodszky","year":"2003","unstructured":"Zavodszky MI, Sanschagrin PC, Kuhn LA, Korde RS, Kuhn LA (2003) J Comput Aided Mol Des 16:883\u2013902","journal-title":"J Comput Aided Mol Des"},{"key":"9163_CR68","doi-asserted-by":"crossref","first-page":"871","DOI":"10.1021\/ci049970m","volume":"44","author":"RT Kroemer","year":"2004","unstructured":"Kroemer RT, Vulpetti A, McDonald JJ, Rohrer DC, Trosset J-Y, Giordanetto F, Cotesta S, McMartin C, Kihlen M, Stouten PFW (2004) J Chem Inf Comput Sci 44:871\u2013881","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR69","doi-asserted-by":"crossref","first-page":"678","DOI":"10.1006\/jmbi.1997.0994","volume":"268","author":"RA Abagyan","year":"1997","unstructured":"Abagyan RA, Totrov MM (1997) J Mol Biol 268:678\u2013685","journal-title":"J Mol Biol"},{"key":"9163_CR70","doi-asserted-by":"crossref","DOI":"10.1002\/3527609164","volume-title":"Pharmacophores and pharmacophore searches","author":"T Langer","year":"2006","unstructured":"Langer T, Hoffmann RD (2006) Pharmacophores and pharmacophore searches. Wiley-VCH, Weinheim"},{"key":"9163_CR71","doi-asserted-by":"crossref","first-page":"2534","DOI":"10.1021\/jm049092j","volume":"48","author":"N Triballeau","year":"2005","unstructured":"Triballeau N, Acher F, Brabet I, Pin J-P, Bertrand H-O (2005) J Med Chem 48:2534\u20132547","journal-title":"J Med Chem"},{"key":"9163_CR72","doi-asserted-by":"crossref","first-page":"488","DOI":"10.1021\/ci600426e","volume":"47","author":"J-F Truchon","year":"2007","unstructured":"Truchon J-F, Bayly CI (2007) J Chem Inf Model 47:488\u2013508","journal-title":"J Chem Inf Model"},{"key":"9163_CR73","doi-asserted-by":"crossref","first-page":"5781","DOI":"10.1021\/jm030896t","volume":"46","author":"M Jacobsson","year":"2003","unstructured":"Jacobsson M, Liden P, Stjernschantz E, Bostroem H, Norinder U (2003) J Med Chem 46:5781\u20135789","journal-title":"J Med Chem"},{"key":"9163_CR74","doi-asserted-by":"crossref","first-page":"1045","DOI":"10.1110\/ps.8.5.1045","volume":"8","author":"AJ Shepherd","year":"1999","unstructured":"Shepherd AJ, Gorse D, Thornton JM (1999) Protein Sci 8:1045\u20131055","journal-title":"Protein Sci"},{"key":"9163_CR75","doi-asserted-by":"crossref","first-page":"164","DOI":"10.1021\/ci980140g","volume":"39","author":"H Gao","year":"1999","unstructured":"Gao H, Williams C, Labute P, Bajorath J (1999) J Chem Inf Comput Sci 39:164\u2013168","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR76","volume-title":"Accelrysworld","author":"E Martineau","year":"2004","unstructured":"Martineau E, Aman AM, Kong X (2004) Accelrysworld. Accelrys, Inc., San Diego, CA"},{"key":"9163_CR77","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1021\/ci0497511","volume":"45","author":"R Guha","year":"2005","unstructured":"Guha R, Jurs Peter C (2005) J Chem Inf Model 45:65\u201373","journal-title":"J Chem Inf Model"},{"key":"9163_CR78","doi-asserted-by":"crossref","first-page":"764","DOI":"10.1093\/bioinformatics\/btg054","volume":"19","author":"J Weston","year":"2003","unstructured":"Weston J, Perez-Cruz F, Bousquet O, Chapelle O, Elisseeff A, Schoelkopf B (2003) Bioinformatics 19:764\u2013771","journal-title":"Bioinformatics"},{"key":"9163_CR79","unstructured":"Ford MG (2003) 2nd international symposium on computational methods in toxicology and pharmacology integrating internet resources, Thessaloniki, Greece, 2003"},{"key":"9163_CR80","doi-asserted-by":"crossref","first-page":"4360","DOI":"10.1021\/jm020472j","volume":"46","author":"EK Bradley","year":"2003","unstructured":"Bradley EK, Miller JL, Saiah E, Grootenhuis PDJ (2003) J Med Chem 46:4360\u20134364","journal-title":"J Med Chem"},{"key":"9163_CR81","doi-asserted-by":"crossref","first-page":"2770","DOI":"10.1021\/jm990578n","volume":"43","author":"EK Bradley","year":"2000","unstructured":"Bradley EK, Beroza P, Penzotti JE, Grootenhuis PDJ, Spellmeyer DC, Miller JL (2000) J Med Chem 43:2770\u20132774","journal-title":"J Med Chem"},{"key":"9163_CR82","doi-asserted-by":"crossref","first-page":"442","DOI":"10.1016\/0005-2795(75)90109-9","volume":"405","author":"BW Matthews","year":"1975","unstructured":"Matthews BW (1975) Biochim Biophys Acta 405:442\u2013451","journal-title":"Biochim Biophys Acta"},{"key":"9163_CR83","doi-asserted-by":"crossref","first-page":"1315","DOI":"10.1021\/ci0003810","volume":"40","author":"TM Frimurer","year":"2000","unstructured":"Frimurer TM, Bywater R, Nrum L, Lauritsen LN, Brunak S (2000) J Chem Inf Comput Sci 40:1315\u20131324","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR84","doi-asserted-by":"crossref","first-page":"1204","DOI":"10.1021\/ci020368a","volume":"42","author":"EA Hecker","year":"2002","unstructured":"Hecker EA, Duraiswami C, Andrea TA, Diller DJ (2002) J Chem Inf Comput Sci 42:1204\u20131211","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR85","doi-asserted-by":"crossref","first-page":"4638","DOI":"10.1021\/jm020503a","volume":"46","author":"DJ Diller","year":"2003","unstructured":"Diller DJ, Li R (2003) J Med Chem 46:4638\u20134647","journal-title":"J Med Chem"},{"key":"9163_CR86","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1002\/1097-0134(20010501)43:2<113::AID-PROT1023>3.0.CO;2-T","volume":"43","author":"DJ Diller","year":"2001","unstructured":"Diller DJ, Merz KM Jr (2001) Proteins: Struct, Funct, Genet 43:113\u2013124","journal-title":"Proteins: Struct, Funct, Genet"},{"key":"9163_CR87","doi-asserted-by":"crossref","first-page":"2534","DOI":"10.1021\/jm049092j","volume":"48","author":"N Triballeau","year":"2005","unstructured":"Triballeau N, Acher F, Brabet I, Pin JP, Bertrand HO (2005) J Med Chem 48:2534\u20132547","journal-title":"J Med Chem"},{"key":"9163_CR88","doi-asserted-by":"crossref","first-page":"1395","DOI":"10.1021\/ci0100144","volume":"41","author":"RP Sheridan","year":"2001","unstructured":"Sheridan RP, Singh SB, Fluder EM, Kearsley SK (2001) J Chem Inf Comput Sci 41:1395\u20131406","journal-title":"J Chem Inf Comput Sci"},{"key":"9163_CR89","doi-asserted-by":"crossref","first-page":"11","DOI":"10.3348\/kjr.2004.5.1.11","volume":"5","author":"SH Park","year":"2004","unstructured":"Park SH, Goo JM, Jo CH (2004) Korean J Radiol 5:11\u201318","journal-title":"Korean J Radiol"},{"key":"9163_CR90","doi-asserted-by":"crossref","first-page":"1504","DOI":"10.1021\/ci700052x","volume":"47","author":"GB McGaughey","year":"2007","unstructured":"McGaughey GB, Sheridan RP, Bayly CI, Culberson JC, Kreatsoulas C, Lindsley S, Maiorov V, Truchon J-F, Cornell WD (2007) J Chem Inf Model 47:1504\u20131519","journal-title":"J Chem Inf Model"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-007-9163-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-007-9163-6\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-007-9163-6","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,31]],"date-time":"2019-05-31T01:22:57Z","timestamp":1559265777000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-007-9163-6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2008,1,15]]},"references-count":90,"journal-issue":{"issue":"3-4","published-print":{"date-parts":[[2008,3]]}},"alternative-id":["9163"],"URL":"https:\/\/doi.org\/10.1007\/s10822-007-9163-6","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2008,1,15]]}}}