{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,30]],"date-time":"2026-08-30T03:47:30Z","timestamp":1788061650395,"version":"build-2784847793"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"7","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2013,7,22]]},"DOI":"10.1021\/ci400282q","type":"journal-article","created":{"date-parts":[[2013,6,23]],"date-time":"2013-06-23T14:40:04Z","timestamp":1371998404000},"page":"1761-1774","source":"Crossref","is-referenced-by-count":12,"title":["Addressing Selective Polypharmacology of Antipsychotic Drugs Targeting the Bioaminergic Receptors through Receptor Dynamic Conformational Ensembles"],"prefix":"10.1021","volume":"53","author":[{"given":"Balaji","family":"Selvam","sequence":"first","affiliation":[{"name":"Molecular Therapeutics,\rSchool of Pharmacy, Medical\rBiology Centre, 97 Lisburn Road, Queen\u2019s University Belfast, BT9 7BL, Northern Ireland, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Simon L.","family":"Porter","sequence":"additional","affiliation":[{"name":"Molecular Therapeutics,\rSchool of Pharmacy, Medical\rBiology Centre, 97 Lisburn Road, Queen\u2019s University Belfast, BT9 7BL, Northern Ireland, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Irina G.","family":"Tikhonova","sequence":"additional","affiliation":[{"name":"Molecular Therapeutics,\rSchool of Pharmacy, Medical\rBiology Centre, 97 Lisburn Road, Queen\u2019s University Belfast, BT9 7BL, Northern Ireland, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2013,7,5]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"1110","DOI":"10.1038\/nbt1007-1110","volume":"10","author":"Hopkins A. L.","year":"2007","journal-title":"Nat. Biotechnol."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1146\/annurev-pharmtox-010510-100553","volume":"51","author":"Allen J. A.","year":"2011","journal-title":"Ann. Rev. Pharmacol. Toxicol."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1038\/nrd1346","volume":"4","author":"Roth B. L.","year":"2004","journal-title":"Nat. Rev. Drug Discov."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"7339","DOI":"10.1021\/jm9004835","volume":"23","author":"Cavalli A.","year":"2009","journal-title":"J. Med. Chem."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1111\/j.1747-0285.2010.01012.x","volume":"3","author":"Ivetac A.","year":"2010","journal-title":"Chem. Biol. Drug Des."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1186\/1741-7007-9-71","author":"Durrant J. D.","year":"2011","journal-title":"BMC Biol."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"2100","DOI":"10.1021\/jm990322h","volume":"11","author":"Carlson H. A.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"17278","DOI":"10.1073\/pnas.0805820105","volume":"45","author":"Amaro R. E.","year":"2008","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"5025","DOI":"10.1021\/jm100456a","volume":"13","author":"Durrant J. D.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"3878","DOI":"10.1021\/jm8001197","volume":"13","author":"Cheng L. S.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"12809","DOI":"10.1021\/ja073687x","volume":"42","author":"Bowman A. L.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1058","DOI":"10.1039\/b515111b","volume":"6","author":"Pentikainen U.","year":"2006","journal-title":"Org. Biomol. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"2719","DOI":"10.1021\/jp710029r","volume":"9","author":"Zeng J.","year":"2008","journal-title":"J. Phys. Chem. B"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"20717","DOI":"10.1073\/pnas.0911024106","volume":"49","author":"Martinez L.","year":"2009","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1016\/j.compbiolchem.2008.12.002","volume":"2","author":"Babakhani A.","year":"2009","journal-title":"Comput. Biol. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1111\/j.1747-0285.2012.01390.x","volume":"2","author":"Selvam B.","year":"2012","journal-title":"Chem. Biol. Drug Des."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"3634","DOI":"10.1021\/ja068256d","volume":"12","author":"Bowman A. L.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1183","DOI":"10.1016\/j.chembiol.2003.11.012","volume":"12","author":"Ferrari S.","year":"2003","journal-title":"Chem. Biol."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"e1002037","DOI":"10.1371\/journal.pcbi.1002037","volume":"4","author":"Xie L.","year":"2011","journal-title":"PLoS Comput. Biol."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1091","DOI":"10.1126\/science.1197410","volume":"6007","author":"Chien E. Y.","year":"2010","journal-title":"Science"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1038\/nature10236","volume":"7354","author":"Shimamura T.","year":"2011","journal-title":"Nature"},{"key":"ref22\/cit22","volume-title":"ROCS 3.1.2 and EON 2.1.0","year":"2010"},{"key":"ref23\/cit23","volume-title":"Prime 2.2","year":"2008"},{"key":"ref24\/cit24","volume-title":"Schrodinger suite 9.0","year":"2010"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"3586","DOI":"10.1021\/jp973084f","volume":"18","author":"MacKerell A.","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1107\/S0021889892009944","volume":"26","author":"Laskowski R. A.","year":"1993","journal-title":"J. Appl. Crystallogr."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","unstructured":"Bowers, K. J.; Chow, E.; Xu, H.; Dror, R. O.; Eastwood, M. P.; Gregersen, B. A.; Klepeis, J. L.; Kolossv\u00e1ry, I.; Moraes, M. A.; Sacerdoti, F. D.; Salmon, J. K.; Shan, Y.; Shaw, D. E.InScalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters; Proceedings of the ACM\/IEEE Conference on Supercomputing, Tampa, FL, Nov 11\u201317, 2006; ppSC06.","DOI":"10.1145\/1188455.1188544"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"12","author":"Darden T.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"1","author":"Humphrey W.","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"773","DOI":"10.1016\/j.jmgm.2010.10.007","volume":"5","author":"Durrant J. D.","year":"2011","journal-title":"J. Mol. Graph. Model."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","volume":"1","author":"Berendsen H. J. C.","year":"1995","journal-title":"Comput. Phys. Commun."},{"key":"ref32\/cit32","volume-title":"Molecular Operating Enviroment (MOE)","year":"2013"},{"key":"ref33\/cit33","volume-title":"MathWorks MatLab","year":"2013"},{"key":"ref34\/cit34","volume-title":"Glide 5.6.","year":"2009"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"5826","DOI":"10.1021\/jm300268s","volume":"12","author":"Johnson M.","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/PL00005315","volume":"1","author":"Nelson D. L.","year":"1999","journal-title":"Naunyn Schmiedebergs Arch. Pharmacol."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"1050","DOI":"10.1021\/cn300142q","volume":"12","author":"Luedtke R. R.","year":"2012","journal-title":"ACS Chem. Neurosci."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1146\/annurev.biophys.29.1.291","author":"Marti-Renom M. A.","year":"2000","journal-title":"Annu. Rev. Biophys. Biomol. Struct."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"610","DOI":"10.1126\/science.1232807","volume":"6132","author":"Wang C.","year":"2013","journal-title":"Science"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"419","DOI":"10.1038\/nsmb.2504","volume":"4","author":"Huang J.","year":"2013","journal-title":"Nat. Struct. Mol. Biol."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"486","DOI":"10.1038\/nature07101","volume":"7203","author":"Warne T.","year":"2008","journal-title":"Nature"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1489","DOI":"10.1021\/jm040163o","volume":"5","author":"Rush T. S.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"1653","DOI":"10.1002\/(SICI)1096-987X(19961115)17:14<1653::AID-JCC7>3.0.CO;2-K","volume":"14","author":"Grant J.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"366","DOI":"10.1016\/S1043-9471(05)80049-7","author":"Ballesteros J. A.","year":"1995","journal-title":"Methods Neurosci."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"5905","DOI":"10.1021\/jm800471h","volume":"19","author":"Chen J.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1124\/mol.52.3.515","volume":"3","author":"Boess F. G.","year":"1997","journal-title":"Mol. Pharmacol."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1124\/mol.105.017244","volume":"1","author":"Lan H.","year":"2006","journal-title":"Mol. Pharmacol."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"3581","DOI":"10.1021\/jm200288r","volume":"10","author":"Banala A. K.","year":"2011","journal-title":"J. Med. Chem."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"7787","DOI":"10.1073\/pnas.0914877107","volume":"17","author":"Rodriguez G. J.","year":"2010","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1111\/j.1471-4159.2009.06103.x","volume":"1","author":"Cummings D. F.","year":"2009","journal-title":"J. Neurochem."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1116","DOI":"10.1124\/mol.56.6.1116","volume":"6","author":"Simpson M. M.","year":"1999","journal-title":"Mol. Pharmacol."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"4923","DOI":"10.1021\/jm900690y","volume":"15","author":"Ehrlich K.","year":"2009","journal-title":"J. Med. Chem."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"2413","DOI":"10.1016\/j.bmcl.2009.03.071","volume":"9","author":"Liu K. G.","year":"2009","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1021\/jm00145a002","volume":"7","author":"Goodford P. J.","year":"1985","journal-title":"J. Med. Chem."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"512","DOI":"10.1002\/(SICI)1097-0134(19991201)37:4<512::AID-PROT3>3.0.CO;2-O","volume":"4","author":"Stultz C. M.","year":"1999","journal-title":"Proteins"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"595","DOI":"10.1038\/nbt0596-595","volume":"5","author":"Mattos C.","year":"1996","journal-title":"Nat. Biotechnol."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"4290","DOI":"10.1073\/pnas.062398499","volume":"7","author":"Dennis S.","year":"2002","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"1095","DOI":"10.1016\/j.jmb.2003.08.019","volume":"5","author":"Silberstein M.","year":"2003","journal-title":"J. Mol. Biol."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"3033","DOI":"10.1021\/jm000934y","volume":"16","author":"Kastenholz M. A.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"1035","DOI":"10.1021\/jm00034a001","volume":"8","author":"Greer J.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"388","DOI":"10.1021\/jm950294c","volume":"2","author":"von Itzstein M.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"354","DOI":"10.1021\/jm1011963","volume":"1","author":"Brincat J. P.","year":"2011","journal-title":"J. Med. Chem."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"318","DOI":"10.1021\/ci800289y","volume":"2","author":"Kinnings S. L.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1111\/j.1747-0285.2009.00832.x","volume":"1","author":"Tanramluk D.","year":"2009","journal-title":"Chem. Biol. Drug Des."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1186\/1471-2105-11-99","author":"Hoffmann B.","year":"2010","journal-title":"BMC Bioinf."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1021\/ci9003317","volume":"1","author":"Sciabola S.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"1418","DOI":"10.1021\/ci1001263","volume":"8","author":"Milletti F.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"2410","DOI":"10.1021\/ci300196g","volume":"9","author":"Sturm N.","year":"2012","journal-title":"J. Chem. Inf. Model."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci400282q","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,2]],"date-time":"2023-04-02T21:35:16Z","timestamp":1680471316000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci400282q"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,7,5]]},"references-count":68,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2013,7,22]]}},"alternative-id":["10.1021\/ci400282q"],"URL":"https:\/\/doi.org\/10.1021\/ci400282q","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,7,5]]}}}