{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,19]],"date-time":"2026-03-19T10:25:04Z","timestamp":1773915904503,"version":"3.50.1"},"reference-count":63,"publisher":"Springer Science and Business Media LLC","issue":"7","license":[{"start":{"date-parts":[[2012,5,26]],"date-time":"2012-05-26T00:00:00Z","timestamp":1337990400000},"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":[[2012,7]]},"DOI":"10.1007\/s10822-012-9578-6","type":"journal-article","created":{"date-parts":[[2012,5,25]],"date-time":"2012-05-25T08:47:51Z","timestamp":1337935671000},"page":"821-834","source":"Crossref","is-referenced-by-count":30,"title":["Multiple ligand docking by Glide: implications for virtual second-site screening"],"prefix":"10.1007","volume":"26","author":[{"given":"M\u00e1rton","family":"Vass","sequence":"first","affiliation":[]},{"given":"\u00c1kos","family":"Tarcsay","sequence":"additional","affiliation":[]},{"given":"Gy\u00f6rgy M.","family":"Keser\u0171","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2012,5,26]]},"reference":[{"key":"9578_CR1","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1038\/nchembio0808-435","volume":"4","author":"A Whitty","year":"2008","unstructured":"Whitty A (2008) Cooperativity and biological complexity. Nat Chem Biol 4:435\u2013439","journal-title":"Nat Chem Biol"},{"key":"9578_CR2","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1016\/j.pharmthera.2009.05.011","volume":"124","author":"IG Denisov","year":"2009","unstructured":"Denisov IG, Frank DJ, Sligar SG (2009) Cooperative properties of cytochromes P450. Pharmacol Ther 124:151\u2013167","journal-title":"Pharmacol Ther"},{"key":"9578_CR3","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1021\/tx700079z","volume":"21","author":"FP Guengerich","year":"2008","unstructured":"Guengerich FP (2008) Cytochrome P450 and chemical toxicology. Chem Res Toxicol 21:70\u201383","journal-title":"Chem Res Toxicol"},{"key":"9578_CR4","doi-asserted-by":"crossref","first-page":"1380","DOI":"10.1124\/dmd.107.015719","volume":"35","author":"H Wong","year":"2007","unstructured":"Wong H, Tong V, Riggs KW, Rurak DW, Abbott FS, Kumar S (2007) Kinetics of valproic acid glucuronidation: evidence for in vivo autoactivation. Drug Metab Dispos 35:1380\u20131386","journal-title":"Drug Metab Dispos"},{"key":"9578_CR5","doi-asserted-by":"crossref","first-page":"1152","DOI":"10.1124\/mol.108.048645","volume":"74","author":"V Uchaipichat","year":"2008","unstructured":"Uchaipichat V, Galetin A, Houston JB, Mackenzie PI, Williams JA, Miners JO (2008) Kinetic modeling of the interactions between 4-methylumbelliferone, 1-naphthol, and zidovudine glucuronidation by UDP-glucuronosyltransferase 2B7 (UGT2B7) provides evidence for multiple substrate binding and effector sites. Mol Pharmacol 74:1152\u20131162","journal-title":"Mol Pharmacol"},{"key":"9578_CR6","doi-asserted-by":"crossref","first-page":"19276","DOI":"10.1074\/jbc.274.27.19276","volume":"274","author":"AM Caccuri","year":"1999","unstructured":"Caccuri AM, Antonini G, Ascenzi P, Nicotra M, Nuccetelli M, Mazzetti AP, Federici G, Lo Bello M, Ricci G (1999) Temperature adaptation of glutathione S-transferase P1-1. A case for homotropic regulation of substrate binding. J Biol Chem 274:19276\u201319280","journal-title":"J Biol Chem"},{"key":"9578_CR7","doi-asserted-by":"crossref","first-page":"624","DOI":"10.1124\/mol.58.3.624","volume":"58","author":"C Martin","year":"2000","unstructured":"Martin C, Berridge G, Higgins CF, Mistry P, Charlton P, Callaghan R (2000) Communication between multiple drug binding sites on P-glycoprotein. Mol Pharmacol 58:624\u2013632","journal-title":"Mol Pharmacol"},{"key":"9578_CR8","doi-asserted-by":"crossref","first-page":"14078","DOI":"10.1073\/pnas.241314798","volume":"98","author":"RV Kondratov","year":"2001","unstructured":"Kondratov RV, Komarov PG, Becker Y, Ewenson A, Gudkov AV (2001) Small molecules that dramatically alter multidrug resistance phenotype by modulating the substrate specificity of P-glycoprotein. Proc Natl Acad Sci USA 98:14078\u201314083","journal-title":"Proc Natl Acad Sci USA"},{"key":"9578_CR9","doi-asserted-by":"crossref","first-page":"749","DOI":"10.1038\/nature05630","volume":"446","author":"CF Higgins","year":"2007","unstructured":"Higgins CF (2007) Multiple molecular mechanisms for multidrug resistance transporters. Nature 446:749\u2013757","journal-title":"Nature"},{"key":"9578_CR10","doi-asserted-by":"crossref","first-page":"1897","DOI":"10.1002\/cmdc.200900283","volume":"4","author":"K Sterz","year":"2009","unstructured":"Sterz K, M\u00f6llmann L, Jacobs A, Baumert D, Wiese M (2009) Activators of P-glycoprotein: structure-activity relationships and investigation of their mode of action. Chem Med Chem 4:1897\u20131911","journal-title":"Chem Med Chem"},{"key":"9578_CR11","doi-asserted-by":"crossref","first-page":"6636","DOI":"10.1073\/pnas.95.12.6636","volume":"95","author":"GR Harlow","year":"1998","unstructured":"Harlow GR, Halpert JR (1998) Analysis of human cytochrome P450 3A4 cooperativity: construction and characterization of a site-directed mutant that displays hyperbolic steroid hydroxylation kinetics. Proc Natl Acad Sci USA 95:6636\u20136641","journal-title":"Proc Natl Acad Sci USA"},{"key":"9578_CR12","doi-asserted-by":"crossref","first-page":"10150","DOI":"10.1021\/bi010758a","volume":"40","author":"TL Domanski","year":"2001","unstructured":"Domanski TL, He YA, Khan KK, Roussel F, Wang Q, Halpert JR (2001) Phenylalanine and tryptophan scanning mutagenesis of CYP3A4 substrate recognition site residues and effect on substrate oxidation and cooperativity. Biochemistry 40:10150\u201310160","journal-title":"Biochemistry"},{"key":"9578_CR13","doi-asserted-by":"crossref","first-page":"495","DOI":"10.1124\/mol.61.3.495","volume":"61","author":"KK Khan","year":"2002","unstructured":"Khan KK, He YQ, Domanski TL, Halpert JR (2002) Midazolam oxidation by cytochrome P450 3A4 and active-site mutants: an evaluation of multiple binding sites and of the metabolic pathway that leads to enzyme inactivation. Mol Pharmacol 61:495\u2013506","journal-title":"Mol Pharmacol"},{"key":"9578_CR14","doi-asserted-by":"crossref","first-page":"2978","DOI":"10.1021\/bi702020y","volume":"47","author":"JP Harrelson","year":"2008","unstructured":"Harrelson JP, Atkins WM, Nelson SD (2008) Multiple-ligand binding in CYP2A6: probing mechanisms of cytochrome P450 cooperativity by assessing substrate dynamics. Biochemistry 47:2978\u20132988","journal-title":"Biochemistry"},{"key":"9578_CR15","doi-asserted-by":"crossref","first-page":"7207","DOI":"10.1021\/bi036158o","volume":"43","author":"MA Hummel","year":"2004","unstructured":"Hummel MA, Gannett PM, Aguilar JS, Tracy TS (2004) Effector-mediated alteration of substrate orientation in cytochrome P450 2C9. Biochemistry 43:7207\u20137214","journal-title":"Biochemistry"},{"key":"9578_CR16","doi-asserted-by":"crossref","first-page":"1673","DOI":"10.1021\/bi0518895","volume":"45","author":"AG Roberts","year":"2006","unstructured":"Roberts AG, D\u00edaz MD, Lampe JN, Shireman LM, Grinstead JS, Dabrowski MJ, Pearson JT, Bowman MK, Atkins WM, Campbell AP (2006) NMR studies of ligand binding to P450eryF provides insight into the mechanism of cooperativity. Biochemistry 45:1673\u20131684","journal-title":"Biochemistry"},{"key":"9578_CR17","doi-asserted-by":"crossref","first-page":"14143","DOI":"10.1021\/bi051689t","volume":"44","author":"MD Cameron","year":"2005","unstructured":"Cameron MD, Wen B, Allen KE, Roberts AG, Schuman JT, Campbell AP, Kunze KL, Nelson SD (2005) Cooperative binding of midazolam with testosterone and alpha-naphthoflavone within the CYP3A4 active site: a NMR T1 paramagnetic relaxation study. Biochemistry 44:14143\u201314151","journal-title":"Biochemistry"},{"key":"9578_CR18","doi-asserted-by":"crossref","first-page":"1434","DOI":"10.1021\/tx7000702","volume":"20","author":"MD Cameron","year":"2007","unstructured":"Cameron MD, Wen B, Roberts AG, Atkins WM, Campbell AP, Nelson SD (2007) Cooperative binding of acetaminophen and caffeine within the P450 3A4 active site. Chem Res Toxicol 20:1434\u20131441","journal-title":"Chem Res Toxicol"},{"key":"9578_CR19","doi-asserted-by":"crossref","first-page":"17227","DOI":"10.1074\/jbc.M802180200","volume":"283","author":"GA Schoch","year":"2008","unstructured":"Schoch GA, Yano JK, Sansen S, Dansette PM, Stout CD, Johnson EF (2008) Determinants of cytochrome P450 2C8 substrate binding: structures of complexes with montelukast, troglitazone, felodipine, and 9-cis-retinoic acid. J Biol Chem 283:17227\u201317237","journal-title":"J Biol Chem"},{"key":"9578_CR20","doi-asserted-by":"crossref","first-page":"2923","DOI":"10.1038\/sj.emboj.7600288","volume":"23","author":"MA Schumacher","year":"2004","unstructured":"Schumacher MA, Miller MC, Brennan RG (2004) Structural mechanism of the simultaneous binding of two drugs to a multidrug-binding protein. EMBO J 23:2923\u20132930","journal-title":"EMBO J"},{"key":"9578_CR21","doi-asserted-by":"crossref","first-page":"13682","DOI":"10.1073\/pnas.0603236103","volume":"103","author":"M Ekroos","year":"2006","unstructured":"Ekroos M, Sj\u00f6gren T (2006) Structural basis for ligand promiscuity in cytochrome P450 3A4. Proc Natl Acad Sci USA 103:13682\u201313687","journal-title":"Proc Natl Acad Sci USA"},{"key":"9578_CR22","doi-asserted-by":"crossref","first-page":"1718","DOI":"10.1126\/science.1168750","volume":"323","author":"S Aller","year":"2009","unstructured":"Aller S, Yu J, Ward A, Weng Y, Chittaboina S, Zhuo R, Harrell PM, Trinh YT, Zhang Q, Urbatsch IL, Chang G (2009) Structure of P-glycoprotein reveals a molecular basis for poly-specific drug binding. Science 323:1718\u20131722","journal-title":"Science"},{"key":"9578_CR23","doi-asserted-by":"crossref","first-page":"3661","DOI":"10.1021\/jm8000373","volume":"51","author":"M Congreve","year":"2008","unstructured":"Congreve M, Chessari G, Tisi D, Woodhead AJ (2008) Recent developments in fragment-based drug discovery. J Med Chem 51:3661\u20133680","journal-title":"J Med Chem"},{"key":"9578_CR24","doi-asserted-by":"crossref","first-page":"656","DOI":"10.1021\/jm0507532","volume":"49","author":"AM Petros","year":"2006","unstructured":"Petros AM, Dinges J, Augeri DJ, Baumeister SA, Betebenner DA, Bures MG, Elmore SW, Hajduk PJ, Joseph MK, Landis SK, Nettesheim DG, Rosenberg SH, Shen W, Thomas S, Wang X, Zanze I, Zhang H, Fesik SW (2006) Discovery of a potent inhibitor of the antiapoptotic protein Bcl-xL from NMR and parallel synthesis. J Med Chem 49:656\u2013663","journal-title":"J Med Chem"},{"key":"9578_CR25","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1111\/j.1747-0285.2007.00535.x","volume":"70","author":"JR Huth","year":"2007","unstructured":"Huth JR, Park C, Petros AM, Kunzer AR, Wendt MD, Wang X, Lynch CL, Mack JC, Swift KM, Judge RA, Chen J, Richardson PL, Jin S, Tahir SK, Matayoshi ED, Dorwin SA, Ladror US, Severin JM, Walter KA, Bartley DM, Fesik SW, Elmore SW, Hajduk PJ (2007) Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies. Chem Biol Drug Des 70:1\u201312","journal-title":"Chem Biol Drug Des"},{"key":"9578_CR26","doi-asserted-by":"crossref","first-page":"1165","DOI":"10.1021\/ci1000407","volume":"50","author":"M Sandor","year":"2010","unstructured":"Sandor M, Kiss R, Keseru GM (2010) Virtual fragment docking by Glide: a validation study on 190 protein-fragment complexes. J Chem Inf Model 50:1165\u20131172","journal-title":"J Chem Inf Model"},{"key":"9578_CR27","doi-asserted-by":"crossref","first-page":"2014","DOI":"10.1002\/jcc.21486","volume":"31","author":"H Li","year":"2010","unstructured":"Li H, Li C (2010) Multiple ligand simultaneous docking: orchestrated dancing of ligands in binding sites of protein. J Comput Chem 31:2014\u20132022","journal-title":"J Comput Chem"},{"key":"9578_CR28","doi-asserted-by":"crossref","first-page":"5592","DOI":"10.1021\/jm101330h","volume":"54","author":"H Li","year":"2011","unstructured":"Li H, Liu A, Zhao Z, Xu Y, Lin J, Jou D, Li C (2011) Fragment-based drug design and drug repositioning using multiple ligand simultaneous docking (MLSD): identifying celecoxib and template compounds as novel inhibitors of signal transducer and activator of transcription 3 (STAT3). J Med Chem 54:5592\u20135596","journal-title":"J Med Chem"},{"key":"9578_CR29","unstructured":"SiteMap, version 2.4, Schr\u00f6dinger, LLC, New York, NY, 2010"},{"key":"9578_CR30","unstructured":"Schr\u00f6dinger Suite 2010 Protein Preparation Wizard; Epik version 2.1, Schr\u00f6dinger, LLC, New York, NY, 2010; Impact version 5.6, Schr\u00f6dinger, LLC, New York, NY, 2010; Prime version 2.2, Schr\u00f6dinger, LLC, New York, NY, 2010"},{"key":"9578_CR31","doi-asserted-by":"crossref","first-page":"3989","DOI":"10.1021\/jm200350g","volume":"54","author":"SD Roughley","year":"2011","unstructured":"Roughley SD, Hubbard RE (2011) How well can fragments explore accessed chemical space? A case study from heat shock protein 90. J Med Chem 54:3989\u20134005","journal-title":"J Med Chem"},{"key":"9578_CR32","unstructured":"Molecule File Converter, version 5.4.1.1, \u00a9 1999-2011 ChemAxon Ltd"},{"key":"9578_CR33","unstructured":"LigPrep, version 2.4, Schr\u00f6dinger, LLC, New York, NY, 2010"},{"key":"9578_CR34","unstructured":"Epik, version 2.1, Schr\u00f6dinger, LLC, New York, NY, 2010"},{"key":"9578_CR35","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1007\/s10822-007-9133-z","volume":"21","author":"JC Shelley","year":"2007","unstructured":"Shelley JC, Cholleti A, Frye LL, Greenwood JR, Timlin MR, Uchiyama M (2007) Epik: a software program for pKa prediction and protonation state generation for druglike molecules. J Comput Aided Mol Des 21:681\u2013691","journal-title":"J Comput Aided Mol Des"},{"key":"9578_CR36","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1007\/s10822-010-9349-1","volume":"24","author":"JR Greenwood","year":"2010","unstructured":"Greenwood JR, Calkins D, Sullivan AP, Shelley JC (2010) Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution. J Comput Aided Mol Des 24:591\u2013604","journal-title":"J Comput Aided Mol Des"},{"key":"9578_CR37","unstructured":"Calculator, version 5.4.1.1, \u00a9 1998\u20132011 ChemAxon Ltd"},{"key":"9578_CR38","unstructured":"SiteMap 2.4 User Manual, http:\/\/www.schrodinger.com\/supportdocs\/18\/20\/"},{"key":"9578_CR39","unstructured":"Glide, version 5.6, Schr\u00f6dinger, LLC, New York, NY, 2010"},{"key":"9578_CR40","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) Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J Med Chem 47:1739\u20131749","journal-title":"J Med Chem"},{"key":"9578_CR41","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) Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. J Med Chem 47:1750\u20131759","journal-title":"J Med Chem"},{"key":"9578_CR42","doi-asserted-by":"crossref","first-page":"6177","DOI":"10.1021\/jm051256o","volume":"49","author":"RA Friesner","year":"2006","unstructured":"Friesner RA, Murphy RB, Repasky MP, Frye LL, Greenwood JR, Halgren TA, Sanschagrin PC, Mainz DT (2006) Extra precision Glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. J Med Chem 49:6177\u20136196","journal-title":"J Med Chem"},{"key":"9578_CR43","doi-asserted-by":"crossref","first-page":"1455","DOI":"10.1021\/ci900056c","volume":"49","author":"JB Cross","year":"2009","unstructured":"Cross JB, Thompson DC, Rai BK, Baber JC, Fan KY, Hu Y, Humblet C (2009) Comparison of several molecular docking programs: pose prediction and virtual screening accuracy. J Chem Inf Model 49:1455\u20131474","journal-title":"J Chem Inf Model"},{"key":"9578_CR44","doi-asserted-by":"crossref","first-page":"3050","DOI":"10.1073\/pnas.97.7.3050","volume":"97","author":"J Cupp-Vickery","year":"2000","unstructured":"Cupp-Vickery J, Anderson R, Hatziris Z (2000) Crystal structures of ligand complexes of P450eryF exhibiting homotropic cooperativity. Proc Natl Acad Sci USA 97:3050\u20133055","journal-title":"Proc Natl Acad Sci USA"},{"key":"9578_CR45","doi-asserted-by":"crossref","first-page":"25211","DOI":"10.1074\/jbc.M109.017632","volume":"284","author":"LM Podust","year":"2009","unstructured":"Podust LM, Ouellet H, von Kries JP, de Montellano PR (2009) Interaction of Mycobacterium tuberculosis CYP130 with heterocyclic arylamines. J Biol Chem 284:25211\u201325219","journal-title":"J Biol Chem"},{"key":"9578_CR46","doi-asserted-by":"crossref","first-page":"42188","DOI":"10.1074\/jbc.M509220200","volume":"280","author":"B Zhao","year":"2005","unstructured":"Zhao B, Guengerich FP, Voehler M, Waterman MR (2005) Role of active site water molecules and substrate hydroxyl groups in oxygen activation by cytochrome P450 158A2: a new mechanism of proton transfer. J Biol Chem 280:42188\u201342197","journal-title":"J Biol Chem"},{"key":"9578_CR47","doi-asserted-by":"crossref","first-page":"11599","DOI":"10.1074\/jbc.M410933200","volume":"280","author":"B Zhao","year":"2005","unstructured":"Zhao B, Guengerich FP, Bellamine A, Lamb DC, Izumikawa M, Lei L, Podust LM, Sundaramoorthy M, Kalaitzis JA, Reddy LM, Kelly SL, Moore BS, Stec D, Voehler M, Falck JR, Shimada T, Waterman MR (2005) Binding of two flaviolin substrate molecules, oxidative coupling, and crystal structure of Streptomyces coelicolor A3(2) cytochrome P450 158A2. J Biol Chem 280:11599\u201311607","journal-title":"J Biol Chem"},{"key":"9578_CR48","doi-asserted-by":"crossref","first-page":"11591","DOI":"10.1073\/pnas.0702946104","volume":"104","author":"M Makino","year":"2007","unstructured":"Makino M, Sugimoto H, Shiro Y, Asamizu S, Onaka H, Nagano S (2007) Crystal structures and catalytic mechanism of cytochrome P450 StaP that produces the indolocarbazole skeleton. Proc Natl Acad Sci USA 104:11591\u201311596","journal-title":"Proc Natl Acad Sci USA"},{"key":"9578_CR49","doi-asserted-by":"crossref","first-page":"4762","DOI":"10.1021\/bi9003765","volume":"48","author":"SC Gay","year":"2009","unstructured":"Gay SC, Sun L, Maekawa K, Halpert JR, Stout CD (2009) Crystal structures of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole: ligand induced structural response through \u03b1-helical repositioning. Biochemistry 48:4762\u20134771","journal-title":"Biochemistry"},{"key":"9578_CR50","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1146\/annurev.pharmtox.45.120403.100004","volume":"45","author":"WM Atkins","year":"2005","unstructured":"Atkins WM (2005) Non-Michaelis-Menten kinetics in cytochrome P450-catalyzed reactions. Annu Rev Pharmacol Toxicol 45:291\u2013310","journal-title":"Annu Rev Pharmacol Toxicol"},{"key":"9578_CR51","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1016\/j.abb.2004.09.010","volume":"433","author":"JB Houston","year":"2005","unstructured":"Houston JB, Galetin A (2005) Modelling atypical CYP3A4 kinetics: principles and pragmatism. Arch Biochem Biophys 433:351\u2013360","journal-title":"Arch Biochem Biophys"},{"key":"9578_CR52","doi-asserted-by":"crossref","first-page":"3480","DOI":"10.2174\/092986709789057635","volume":"16","author":"SF Zhou","year":"2009","unstructured":"Zhou SF, Zhou ZW, Yang LP, Cai JP (2009) Substrates, inducers, inhibitors and structure-activity relationships of human cytochrome P450 2C9 and implications in drug development. Curr Med Chem 16:3480\u20133675","journal-title":"Curr Med Chem"},{"key":"9578_CR53","doi-asserted-by":"crossref","first-page":"7293","DOI":"10.1074\/jbc.M709783200","volume":"283","author":"CD Sohl","year":"2008","unstructured":"Sohl CD, Isin EM, Eoff RL, Marsch GA, Stec DF, Guengerich FP (2008) Cooperativity in oxidation reactions catalyzed by cytochrome P450 1A2: highly cooperative pyrene hydroxylation and multiphasic kinetics of ligand binding. J Biol Chem 283:7293\u20137308","journal-title":"J Biol Chem"},{"key":"9578_CR54","doi-asserted-by":"crossref","first-page":"356","DOI":"10.1124\/dmd.31.4.356","volume":"31","author":"KK Khan","year":"2003","unstructured":"Khan KK, Liu H, Halpert JR (2003) Homotropic versus heterotopic cooperativity of cytochrome P450eryF: a substrate oxidation and spectral titration study. Drug Metab Dispos 31:356\u2013359","journal-title":"Drug Metab Dispos"},{"key":"9578_CR55","first-page":"162","volume":"229","author":"JM Lasker","year":"1984","unstructured":"Lasker JM, Huang MT, Conney AH (1984) In vitro and in vivo activation of oxidative drug metabolism by flavonoids. J Pharmacol Exp Ther 229:162\u2013170","journal-title":"J Pharmacol Exp Ther"},{"key":"9578_CR56","first-page":"1068","volume":"291","author":"W Tang","year":"1999","unstructured":"Tang W, Stearns RA, Kwei GY, Iliff SA, Miller RR, Egan MA, Yu NX, Dean DC, Kumar S, Shou M, Lin JH, Baillie TA (1999) Interaction of diclofenac and quinidine in monkeys: stimulation of diclofenac metabolism. J Pharmacol Exp Ther 291:1068\u20131074","journal-title":"J Pharmacol Exp Ther"},{"key":"9578_CR57","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1016\/S0928-0987(01)00144-0","volume":"14","author":"JM Hutzler","year":"2001","unstructured":"Hutzler JM, Frye RF, Korzekwa KR, Branch RA, Huang SM, Tracy TS (2001) Minimal in vivo activation of CYP2C9-mediated flurbiprofen metabolism by dapsone. Eur J Pharm Sci 14:47\u201352","journal-title":"Eur J Pharm Sci"},{"key":"9578_CR58","doi-asserted-by":"crossref","first-page":"1251","DOI":"10.1124\/jpet.102.047530","volume":"305","author":"AC Egnell","year":"2003","unstructured":"Egnell AC, Houston B, Boyer S (2003) In vivo CYP3A4 heteroactivation is a possible mechanism for the drug interaction between felbamate and carbamazepine. J Pharmacol Exp Ther 305:1251\u20131262","journal-title":"J Pharmacol Exp Ther"},{"key":"9578_CR59","doi-asserted-by":"crossref","first-page":"878","DOI":"10.1124\/jpet.103.054999","volume":"307","author":"AC Egnell","year":"2003","unstructured":"Egnell AC, Eriksson C, Albertson N, Houston B, Boyer S (2003) Generation and evaluation of a CYP2C9 heteroactivation pharmacophore. J Pharmacol Exp Ther 307:878\u2013887","journal-title":"J Pharmacol Exp Ther"},{"key":"9578_CR60","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1124\/jpet.104.078519","volume":"312","author":"AC Egnell","year":"2005","unstructured":"Egnell AC, Houston JB, Boyer CS (2005) Predictive models of CYP3A4 Heteroactivation: in vitro-in vivo scaling and pharmacophore modeling. J Pharmacol Exp Ther 312:926\u2013937","journal-title":"J Pharmacol Exp Ther"},{"key":"9578_CR61","doi-asserted-by":"crossref","first-page":"1158","DOI":"10.1021\/jm060706p","volume":"50","author":"CW Locuson","year":"2007","unstructured":"Locuson CW, Gannett PM, Ayscue R, Tracy TS (2007) Use of simple docking methods to screen a virtual library for heteroactivators of cytochrome P450 2C9. J Med Chem 50:1158\u20131165","journal-title":"J Med Chem"},{"key":"9578_CR62","doi-asserted-by":"crossref","first-page":"1697","DOI":"10.1002\/cmdc.201000219","volume":"5","author":"JJ Barker","year":"2010","unstructured":"Barker JJ, Barker O, Courtney SM, Gardiner M, Hesterkamp T, Ichihara O, Mather O, Montalbetti CA, Muller A, Varasi M, Whittaker M, Yarnold CJ (2010) Discovery of a novel Hsp90 inhibitor by fragment linking. Chem Med Chem 5:1697\u20131700","journal-title":"Chem Med Chem"},{"key":"9578_CR63","doi-asserted-by":"crossref","first-page":"5942","DOI":"10.1021\/jm100059d","volume":"53","author":"CW Murray","year":"2010","unstructured":"Murray CW, Carr MG, Callaghan O, Chessari G, Congreve M, Cowan S, Coyle JE, Downham R, Figueroa E, Frederickson M, Graham B, McMenamin R, O\u2019Brien MA, Patel S, Phillips TR, Williams G, Woodhead AJ, Woolford AJ (2010) Fragment based drug discovery applied to Hsp90. Discovery of two lead series with high ligand efficiency. J Med Chem 53:5942\u20135955","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\/s10822-012-9578-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-012-9578-6\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-012-9578-6","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,24]],"date-time":"2024-04-24T20:01:10Z","timestamp":1713988870000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-012-9578-6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,5,26]]},"references-count":63,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2012,7]]}},"alternative-id":["9578"],"URL":"https:\/\/doi.org\/10.1007\/s10822-012-9578-6","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,5,26]]}}}