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B.","year":"1993","journal-title":"Mol. 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Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"4470","DOI":"10.1021\/jm0501634","volume":"49","author":"Hobrath J. V.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"739","DOI":"10.1126\/science.289.5480.739","volume":"289","author":"Palczewski K.","year":"2000","journal-title":"Science"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"4377","DOI":"10.1021\/jm030085p","volume":"46","author":"Varady J.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"1258","DOI":"10.1126\/science.1150577","volume":"318","author":"Cherezov V.","year":"2007","journal-title":"Science"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1038\/nature06325","volume":"450","author":"Rasmussen S. G.","year":"2007","journal-title":"Nature"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"649","DOI":"10.1007\/BF00125323","volume":"7","author":"Oliveira L.","year":"1993","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"330","DOI":"10.1124\/jpet.103.057455","volume":"308","author":"Hsieh G. C.","year":"2004","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1016\/j.bmc.2003.10.011","volume":"12","author":"Lenz C.","year":"2004","journal-title":"Bioorg. Med. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"5727","DOI":"10.1021\/jm020952a","volume":"45","author":"Leopoldo M.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1197","DOI":"10.1016\/j.tet.2003.11.041","volume":"60","author":"Bergauer M.","year":"2004","journal-title":"Tetrahedron"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1016\/j.bmc.2004.09.044","volume":"13","author":"Lenz C.","year":"2005","journal-title":"Bioorg. Med. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1355","DOI":"10.1016\/S0022-3565(25)12192-7","volume":"275","author":"Pugsley T. A.","year":"1995","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"2217","DOI":"10.1021\/jm00012a022","volume":"38","author":"Ennis M. D.","year":"1995","journal-title":"J. Med. Chem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"885","DOI":"10.1016\/S0022-3565(25)12142-3","volume":"275","author":"Millan M. J.","year":"1995","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"5905","DOI":"10.1021\/jm800471h","volume":"51","author":"Chen J.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"R9","DOI":"10.1016\/0014-2999(93)90533-N","volume":"249","author":"Damsma G.","year":"1993","journal-title":"Eur. J. Pharmacol."},{"key":"ref24\/cit24","unstructured":"Fears, R. B.Use of indolone derivatives for the treatment of memory disorders, sexual dysfunction and Parkinson\u2019s disease. WO 9323035, 19931125, 1993."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1878","DOI":"10.1021\/jm000090i","volume":"43","author":"Stemp G.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref26\/cit26","unstructured":"Discovery Studio,Accelrys, Inc.San Diego, CA, 2005."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1002\/jcc.540160205","volume":"16","author":"Smellie A.","year":"1995","journal-title":"J. Comput. Chem."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","volume":"4","author":"Brooks B. R.","year":"1983","journal-title":"J. Comput. Chem."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"1849","DOI":"10.1021\/ci049844i","volume":"44","author":"Steindl T.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1006\/jmbi.1993.1626","volume":"234","author":"Sali A.","year":"1993","journal-title":"J. Mol. Biol."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"825","DOI":"10.1016\/0896-6273(95)90226-0","volume":"14","author":"Javitch J. A.","year":"1995","journal-title":"Neuron"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"Jones G.","year":"1997","journal-title":"J. Mol. Biol."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1023\/A:1016357811882","volume":"16","author":"Wang R.","year":"2002","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"1079","DOI":"10.1021\/ci9000053","volume":"49","author":"Cheng T.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","volume":"95","author":"Berendsen H. J. C.","year":"1995","journal-title":"Comput. Phys. Commun."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1007\/BF00355047","volume":"10","author":"Van Aalten D. M. F.","year":"1996","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1002\/jcc.540110311","volume":"11","author":"Breneman C. M.","year":"1990","journal-title":"J. Comput. Chem."},{"key":"ref38\/cit38","unstructured":"Frisch, M.; J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, \u00d6.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.Gaussian 98, revision A.7;Gaussian, Inc.:Pittsburgh, PA., 1998."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"2460","DOI":"10.1016\/S0006-3495(99)77401-1","volume":"76","author":"Efremov R. G.","year":"1999","journal-title":"Biophys. J."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"8343","DOI":"10.1021\/j100133a034","volume":"97","author":"Heller H.","year":"1993","journal-title":"J. Phys. Chem."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","volume":"81","author":"Berendsen H. J. C.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","volume":"18","author":"Hess B.","year":"1997","journal-title":"J. Comput. Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"Darden T.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"871","DOI":"10.1016\/j.bbamem.2006.12.001","volume":"1768","author":"Boeckler F.","year":"2007","journal-title":"Biochim. Biophys. Acta"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1016\/j.pharmthera.2006.04.007","volume":"112","author":"Boeckler F.","year":"2006","journal-title":"Pharmacol. Ther."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"756","DOI":"10.1021\/jm991098z","volume":"43","author":"H\u00fcbner H.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"344","DOI":"10.1016\/S0026-895X(25)10253-8","volume":"48","author":"van Leeuwen D. H.","year":"1995","journal-title":"Mol. Pharmacol."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1016\/S0014-5793(99)00290-2","volume":"447","author":"Filteau F.","year":"1999","journal-title":"FEBS Lett."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"12339","DOI":"10.1021\/bi011204a","volume":"40","author":"Shi L.","year":"2001","journal-title":"Biochemistry"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"16433","DOI":"10.1021\/bi00050a026","volume":"34","author":"Javitch J. A.","year":"1995","journal-title":"Biochemistry"},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"692","DOI":"10.1016\/S0026-895X(25)08784-X","volume":"49","author":"Javitch J. A.","year":"1996","journal-title":"Mol. Pharmacol."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"998","DOI":"10.1021\/bi972241y","volume":"37","author":"Javitch J. A.","year":"1998","journal-title":"Biochemistry"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"7961","DOI":"10.1021\/bi9905314","volume":"38","author":"Javitch J. A.","year":"1999","journal-title":"Biochemistry"},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"12190","DOI":"10.1021\/bi001069m","volume":"39","author":"Javitch J. A.","year":"2000","journal-title":"Biochemistry"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"11278","DOI":"10.1021\/bi960928x","volume":"35","author":"Fu D.","year":"1996","journal-title":"Biochemistry"},{"key":"ref56\/cit56","first-page":"705","volume":"125","author":"Alberts G. L.","year":"1998","journal-title":"J. Pharmacol."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"2621","DOI":"10.1046\/j.1471-4159.1999.0722621.x","volume":"72","author":"Sartania N.","year":"1999","journal-title":"J. Neurochem."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"133","DOI":"10.3109\/10799899809047741","volume":"18","author":"Lundstrom K.","year":"1998","journal-title":"J. Recept. Signal Transduction Res."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1016\/0922-4106(92)90129-J","volume":"227","author":"Mansour A.","year":"1992","journal-title":"Eur. J. Pharmacol."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"2105","DOI":"10.1046\/j.1471-4159.1995.65052105.x","volume":"65","author":"Cho W.","year":"1995","journal-title":"J. Neurochem."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"144S","DOI":"10.1042\/bst022144s","volume":"22","author":"Daniell S. J.","year":"1994","journal-title":"Biochem. Soc. Trans."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"29171","DOI":"10.1074\/jbc.M103747200","volume":"276","author":"Ballesteros J. A.","year":"2001","journal-title":"J. Biol. Chem."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"1431","DOI":"10.1529\/biophysj.106.088500","volume":"93","author":"Fu W.","year":"2007","journal-title":"Biophys. J."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"1017","DOI":"10.2174\/092986709787581851","volume":"16","author":"Gonz\u00e1lez-Maeso J.","year":"2009","journal-title":"Curr. Med. Chem."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"31882","DOI":"10.1074\/jbc.274.45.31882","volume":"274","author":"Iwasiow R. M.","year":"1999","journal-title":"J. Biol. 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