{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T11:04:46Z","timestamp":1760267086512},"reference-count":63,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2011,2,28]]},"DOI":"10.1021\/ci100354x","type":"journal-article","created":{"date-parts":[[2011,2,10]],"date-time":"2011-02-10T20:59:37Z","timestamp":1297371577000},"page":"267-282","source":"Crossref","is-referenced-by-count":50,"title":["Postprocessing of Docked Protein\u2212Ligand Complexes Using Implicit Solvation Models"],"prefix":"10.1021","volume":"51","author":[{"given":"Anton","family":"Lindstr\u00f6m","sequence":"first","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden"}]},{"given":"Lotta","family":"Edvinsson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden"}]},{"given":"Andreas","family":"Johansson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden"}]},{"given":"C. David","family":"Andersson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden"}]},{"given":"Ida E.","family":"Andersson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden"}]},{"given":"Florian","family":"Raubacher","sequence":"additional","affiliation":[{"name":"AstraZeneca R&D M\u00f6lndal RA CVGI, Lead Generation, Pepparedsleden 1, SE-431 83 M\u00f6lndal, Sweden"}]},{"given":"Anna","family":"Linusson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Ume\u00e5 University, SE-901 87 Ume\u00e5, Sweden"}]}],"member":"316","published-online":{"date-parts":[[2011,2,10]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1016\/j.drudis.2006.05.012","volume":"11","author":"Klebe G.","year":"2006","journal-title":"Drug Discovery Today"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"5851","DOI":"10.1021\/jm060999m","volume":"49","author":"Leach A. R.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"127","DOI":"10.2174\/156802610790232251","volume":"10","author":"Talele T. T.","year":"2010","journal-title":"Curr. Top. Med. Chem."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1673","DOI":"10.1021\/ci6005596","volume":"47","author":"Andersson C. D.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"2644","DOI":"10.1002\/1521-3773(20020802)41:15<2644::AID-ANIE2644>3.0.CO;2-O","volume":"41","author":"Gohlke H.","year":"2002","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1146\/annurev.biophys.36.040306.132550","volume":"36","author":"Gilson M. K.","year":"2007","journal-title":"Annu. Rev. Biophys. Biomolec. Struct."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"9401","DOI":"10.1021\/ja981844+","volume":"120","author":"Srinivasan J.","year":"1998","journal-title":"J. Am. Chem. Soc."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","volume":"33","author":"Kollman P. A.","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"3786","DOI":"10.1021\/jm000241h","volume":"43","author":"Kuhn B.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"5221","DOI":"10.1021\/ja003834q","volume":"123","author":"Wang J. M.","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"1412","DOI":"10.1021\/jm010338j","volume":"45","author":"Huo S. H.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"4040","DOI":"10.1021\/jm049081q","volume":"48","author":"Kuhn B.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1007\/s00894-005-0013-y","volume":"12","author":"Lee M. C.","year":"2005","journal-title":"J. Mol. Model."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"999","DOI":"10.1021\/ci050488t","volume":"46","author":"Brown S. P.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1021\/ci0502855","volume":"46","author":"Huang N.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"6596","DOI":"10.1021\/jm0608210","volume":"49","author":"Weis A.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"4805","DOI":"10.1021\/jm060522a","volume":"49","author":"Lyne P. D.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"7865","DOI":"10.1016\/j.bmc.2007.08.019","volume":"15","author":"Ferrari A. M.","year":"2007","journal-title":"Bioorg. Med. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1081","DOI":"10.1021\/ci700470c","volume":"48","author":"Thompson D. C.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1111\/j.1747-0285.2009.00780.x","volume":"73","author":"Rastelli G.","year":"2009","journal-title":"Chem. Biol. Drug Des."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"958","DOI":"10.1021\/ci800004w","volume":"48","author":"Guimaraes C. R. W.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"1493","DOI":"10.1021\/ci700041j","volume":"47","author":"Brown S. P.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref23\/cit23","volume-title":"AMBER 9","author":"Case D. A.","year":"2006"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"2977","DOI":"10.1021\/jm030580l","volume":"47","author":"Wang R.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"4111","DOI":"10.1021\/jm048957q","volume":"48","author":"Wang R.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"5627","DOI":"10.1021\/jm0705410","volume":"50","author":"Andersson I. E.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"350","DOI":"10.1002\/(SICI)1097-0134(19980815)32:3<350::AID-PROT10>3.0.CO;2-8","volume":"32","author":"Champness J. N.","year":"1998","journal-title":"Proteins Struct. Funct. Bioinf."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1038\/25931","volume":"395","author":"Nolte R. T.","year":"1998","journal-title":"Nature"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"927","DOI":"10.1016\/S0092-8674(00)81717-1","volume":"95","author":"Shiau A. K.","year":"1998","journal-title":"Cell"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"753","DOI":"10.1038\/39645","volume":"389","author":"Brzozowski A. M.","year":"1997","journal-title":"Nature"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman H. M.","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ref32\/cit32","volume-title":"Reduce","year":"2008"},{"key":"ref33\/cit33","volume-title":"JACKAL","year":"2008"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"94","DOI":"10.1107\/S0907444906022657","volume":"63","author":"Kleywegt G. J.","year":"2007","journal-title":"Acta Crystallogr. Sect. D: Biol. Crystallogr."},{"key":"ref35\/cit35","unstructured":"Molecular networks GmbH. CORINA.http:\/\/www2.chemie.uni-erlangen.de\/software\/corina\/free_struct.html(accessed January 2008) ."},{"key":"ref36\/cit36","volume-title":"GOLD","year":"2008"},{"key":"ref37\/cit37","volume-title":"SYBYL","year":"2008"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"Wang J.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1999","DOI":"10.1002\/jcc.10349","volume":"24","author":"Duan Y.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"Bayly C. I.","year":"1993","journal-title":"J. Phys. Chem."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P","volume":"21","author":"Jakalian A.","year":"2000","journal-title":"J. Comput. Chem."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1623","DOI":"10.1002\/jcc.10128","volume":"23","author":"Jakalian A.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ref43\/cit43","unstructured":"Leach, A. R.Molecular modelling - Principals and applications,2nd ed.Pearson education limited:Harlow, England, 2001; p744."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1146\/annurev.bb.19.060190.001505","volume":"19","author":"Sharp K. A.","year":"1990","journal-title":"Annu. Rev. Biophys. Biophysic. Chem."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"509","DOI":"10.1021\/cr00101a005","volume":"90","author":"Davis M. E.","year":"1990","journal-title":"Chem. Rev."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"275","DOI":"10.1002\/1097-0282(2000)56:4<275::AID-BIP10024>3.0.CO;2-E","volume":"56","author":"Tsui V.","year":"2001","journal-title":"Biopolymers"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"122","DOI":"10.1016\/0009-2614(95)01082-K","volume":"246","author":"Hawkins G. D.","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"19824","DOI":"10.1021\/jp961710n","volume":"100","author":"Hawkins G. D.","year":"1996","journal-title":"J. Phys. Chem."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"3712","DOI":"10.1021\/jp994072s","volume":"104","author":"Onufriev A.","year":"2000","journal-title":"J. Phys. Chem. B"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1002\/prot.20033","volume":"55","author":"Onufriev A.","year":"2004","journal-title":"Proteins Struct. Funct. Bioinf."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"156","DOI":"10.1021\/ct600085e","volume":"3","author":"Mongan J.","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"1244","DOI":"10.1002\/jcc.10120","volume":"23","author":"Luo R.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"11035","DOI":"10.1063\/1.1622376","volume":"119","author":"Lu Q.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"1978","DOI":"10.1021\/j100058a043","volume":"98","author":"Sitkoff D.","year":"1994","journal-title":"J. Phys. Chem."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"6127","DOI":"10.1021\/ja00172a038","volume":"112","author":"Still W. C.","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"426","DOI":"10.1007\/s002140050460","volume":"101","author":"Srinivasan J.","year":"1999","journal-title":"Theor. Chem. Acc."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1002\/(SICI)1096-987X(19990130)20:2<217::AID-JCC4>3.0.CO;2-A","volume":"20","author":"Weiser J.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","DOI":"10.1002\/0471725331","volume-title":"A users guide to principal components","author":"Jackson J. E.","year":"1991"},{"key":"ref59\/cit59","volume-title":"SIMCA-P+","year":"2009"},{"key":"ref60\/cit60","volume-title":"Evince","year":"2009"},{"key":"ref61\/cit61","volume-title":"FRED","year":"2009"},{"key":"ref62\/cit62","volume-title":"OMEGA","year":"2009"},{"key":"ref63\/cit63","volume-title":"MOE","year":"2009"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci100354x","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,6]],"date-time":"2023-04-06T01:45:16Z","timestamp":1680745516000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci100354x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,2,10]]},"references-count":63,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2011,2,28]]}},"alternative-id":["10.1021\/ci100354x"],"URL":"https:\/\/doi.org\/10.1021\/ci100354x","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,2,10]]}}}