{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,27]],"date-time":"2026-02-27T18:25:43Z","timestamp":1772216743430,"version":"3.50.1"},"reference-count":85,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2010,2,22]]},"DOI":"10.1021\/ci9002987","type":"journal-article","created":{"date-parts":[[2010,1,20]],"date-time":"2010-01-20T23:01:03Z","timestamp":1264028463000},"page":"262-273","source":"Crossref","is-referenced-by-count":117,"title":["Inclusion of Solvation and Entropy in the Knowledge-Based Scoring Function for Protein\u2212Ligand Interactions"],"prefix":"10.1021","volume":"50","author":[{"given":"Sheng-You","family":"Huang","sequence":"first","affiliation":[{"name":"Department of Physics and Astronomy, Department of Biochemistry, Dalton Cardiovascular Research Center, and Informatics Institute, University of Missouri, Columbia, Missouri 65211"}]},{"given":"Xiaoqin","family":"Zou","sequence":"additional","affiliation":[{"name":"Department of Physics and Astronomy, Department of Biochemistry, Dalton Cardiovascular Research Center, and Informatics Institute, University of Missouri, Columbia, Missouri 65211"}]}],"member":"316","published-online":{"date-parts":[[2010,1,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1146\/annurev.biophys.32.110601.142532","volume":"32","author":"Brooijmans N.","year":"2003","journal-title":"Annu. Rev. Biophys. Biomol. Struct."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"439","DOI":"10.1016\/S1367-5931(02)00339-3","volume":"6","author":"Shoichet B. K.","year":"2002","journal-title":"Curr. Opin. Chem. Biol."},{"key":"ref3\/cit3","first-page":"41","volume":"18","author":"B\u00f6hm H. J.","year":"2002","journal-title":"Rev. Comput. Chem."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1146\/annurev.biophys.30.1.211","volume":"30","author":"Wang W.","year":"2001","journal-title":"Annu. Rev. Biophys. Biomol. Struct."},{"key":"ref5\/cit5","volume-title":"Free Energy Calculations in Rational Drug Design","author":"Reddy M. R.","year":"2001"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1002\/jcc.540130412","volume":"13","author":"Meng E. C.","year":"1992","journal-title":"J. Comput. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1021\/ja00315a051","volume":"106","author":"Weiner S. J.","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"230","DOI":"10.1002\/jcc.540070216","volume":"7","author":"Weiner S. J.","year":"1986","journal-title":"J. Comput. Chem."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"427","DOI":"10.1007\/BF00124474","volume":"10","author":"Jain A. N.","year":"1996","journal-title":"J. Comput.-Aided Mol. Des"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"3959","DOI":"10.1021\/ja9539002","volume":"118","author":"Head R. D.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"425","DOI":"10.1023\/A:1007996124545","volume":"11","author":"Eldridge M. D.","year":"1997","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1007\/BF00126743","volume":"8","author":"B\u00f6hm H. J.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1023\/A:1007999920146","volume":"12","author":"B\u00f6hm H. J.","year":"1998","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1016\/1074-5521(95)90050-0","volume":"2","author":"Gehlhaar D. K.","year":"1995","journal-title":"Chem. Biol."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","unstructured":"Gehlhaar, D. K.; Bouzida, D.; Rejto, P. A.InRational Drug Design: Novel Methodology and Practical Applications;Parrill, L.; Reddy, M. R., Ed.American Chemical Society:Washington, DC, 1999; Vol. 719, pp292\u2212311.","DOI":"10.1021\/bk-1999-0719.ch019"},{"key":"ref16\/cit16","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":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"945","DOI":"10.1021\/ma60054a013","volume":"9","author":"Tanaka S.","year":"1976","journal-title":"Macromolecules"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"534","DOI":"10.1021\/ma00145a039","volume":"18","author":"Miyazawa S.","year":"1985","journal-title":"Macromolecules"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"859","DOI":"10.1016\/S0022-2836(05)80269-4","volume":"213","author":"Sippl M. J.","year":"1990","journal-title":"J. Mol. Biol."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"222","DOI":"10.1016\/S0959-440X(97)80029-2","volume":"7","author":"Vajda S.","year":"1997","journal-title":"Curr. Opin. Struct. Biol."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"677","DOI":"10.1093\/protein\/8.7.677","volume":"8","author":"Verkhivker G.","year":"1995","journal-title":"Protein Eng."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"1881","DOI":"10.1002\/pro.5560040923","volume":"4","author":"Wallqvist A.","year":"1995","journal-title":"Protein Sci."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"11733","DOI":"10.1021\/ja960751u","volume":"118","author":"DeWitte R. S.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"791","DOI":"10.1021\/jm980536j","volume":"42","author":"Muegge I.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"5895","DOI":"10.1021\/jm050038s","volume":"49","author":"Muegge I.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1006\/jmbi.1999.3371","volume":"295","author":"Gohlke H.","year":"2000","journal-title":"J. Mol. Biol."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"6296","DOI":"10.1021\/jm050436v","volume":"48","author":"Velec H. F. G.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1165","DOI":"10.1002\/(SICI)1096-987X(199908)20:11<1165::AID-JCC7>3.0.CO;2-A","volume":"20","author":"Mitchell J. B. O.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"2770","DOI":"10.1021\/jm0105833","volume":"45","author":"Ishchenko A. V.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1023\/B:JCAM.0000046819.20241.16","volume":"18","author":"Ozrin V. D.","year":"2004","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"2325","DOI":"10.1021\/jm049314d","volume":"4","author":"Zhang C.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1002\/prot.20588","volume":"61","author":"Mooij W. T. M.","year":"2005","journal-title":"Proteins"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"5903","DOI":"10.1021\/jm050043w","volume":"49","author":"Yang C. Y.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"11628","DOI":"10.1073\/pnas.93.21.11628","volume":"93","author":"Thomas P. D.","year":"1996","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref35\/cit35","first-page":"247","volume":"63","author":"Koppensteiner W. A.","year":"1998","journal-title":"Biochemistry (Moscow)"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1006\/jmbi.1996.0175","volume":"257","author":"Thomas P. D.","year":"1996","journal-title":"J. Mol. Biol."},{"key":"ref37\/cit37","volume-title":"Statistical Mechanics","author":"McQuarrie D. A.","year":"1976"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"1866","DOI":"10.1002\/jcc.20504","volume":"27","author":"Huang S.-Y.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1876","DOI":"10.1002\/jcc.20505","volume":"27","author":"Huang S.-Y.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"6224","DOI":"10.1021\/ja049281r","volume":"126","author":"Reddy M. R.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1002\/jcc.1161","volume":"23","author":"Rocchia W.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"608","DOI":"10.1002\/jcc.1032","volume":"22","author":"Grant J. A.","year":"2001","journal-title":"J. Comput. Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"10037","DOI":"10.1073\/pnas.181342398","volume":"98","author":"Baker N. A.","year":"2001","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1016\/S0022-2836(02)00777-5","volume":"322","author":"Wei B. Q.","year":"2002","journal-title":"J. Mol. Biol."},{"key":"ref45\/cit45","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":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"8033","DOI":"10.1021\/ja984102p","volume":"121","author":"Zou X.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"671","DOI":"10.1080\/07391102.1998.10508279","volume":"16","author":"Srinivasan J.","year":"1998","journal-title":"J. Biomol. Struct. Dyn."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1002\/(SICI)1097-0134(20000601)39:4<309::AID-PROT40>3.0.CO;2-S","volume":"39","author":"Lee M. R.","year":"2000","journal-title":"Proteins"},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"5453","DOI":"10.1021\/jp0312518","volume":"108","author":"Liu H.-Y.","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"9304","DOI":"10.1021\/jp060334w","volume":"110","author":"Liu H.-Y.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1016\/j.sbi.2004.03.009","volume":"14","author":"Feig M.","year":"2004","journal-title":"Curr. Opin. Struct. Biol."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"1534","DOI":"10.1073\/pnas.0610494104","volume":"104","author":"Chang C. E. A.","year":"2007","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1002\/prot.21214","volume":"66","author":"Huang S.-Y.","year":"2007","journal-title":"Proteins"},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1110\/ps.062501507","volume":"16","author":"Huang S.-Y.","year":"2007","journal-title":"Protein Sci."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"557","DOI":"10.1002\/prot.21949","volume":"72","author":"Huang S.-Y.","year":"2008","journal-title":"Proteins"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1038\/319199a0","volume":"319","author":"Eisenberg D.","year":"1986","journal-title":"Nature"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1002\/(SICI)1097-0134(19980701)32:1<111::AID-PROT12>3.0.CO;2-H","volume":"32","author":"Li A.-J.","year":"1998","journal-title":"Proteins"},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"011202","DOI":"10.1103\/PhysRevE.68.011202","volume":"68","author":"Almarza N. G.","year":"2003","journal-title":"Phys. Rev. E"},{"key":"ref59\/cit59","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":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"411","DOI":"10.1023\/A:1011115820450","volume":"15","author":"Ewing T. J. A.","year":"2001","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"Morris G. M.","year":"1998","journal-title":"J. Comput. Chem."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"1145","DOI":"10.1002\/jcc.20634","volume":"28","author":"Huey R.","year":"2007","journal-title":"J. Comput. Chem."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"1364","DOI":"10.1002\/jcc.20580","volume":"28","author":"Ruvinsky A. M.","year":"2007","journal-title":"J. Comput. Chem."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1007\/s10822-007-9116-0","volume":"21","author":"Ruvinsky A. M.","year":"2007","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"1753","DOI":"10.1002\/jcc.20936","volume":"29","author":"Chang M. W.","year":"2008","journal-title":"J. Comput. Chem."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"2287","DOI":"10.1021\/jm0203783","volume":"46","author":"Wang R.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"4111","DOI":"10.1021\/jm048957q","volume":"48","author":"Wang R.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"2977","DOI":"10.1021\/jm030580l","volume":"47","author":"Wang R.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1038\/79728","volume":"1","author":"Reiser J. B.","year":"2000","journal-title":"Nat. Immunol."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"736","DOI":"10.1002\/(SICI)1521-3773(19990315)38:6<736::AID-ANIE736>3.0.CO;2-R","volume":"38","author":"Davis A. M.","year":"1999","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"5055","DOI":"10.1021\/jp0102318","volume":"105","author":"Wang J. M.","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"11295","DOI":"10.1021\/jp025595u","volume":"106","author":"Hou T. J.","year":"2002","journal-title":"J. Phys. Chem. B"},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"651","DOI":"10.1002\/prot.20198","volume":"57","author":"Pei J. F.","year":"2004","journal-title":"Proteins"},{"key":"ref74\/cit74","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1038\/nsb1094-735","volume":"1","author":"Kurinov I. V.","year":"1994","journal-title":"Nat. Struct. Biol."},{"key":"ref75\/cit75","volume-title":"Numerical Recipes in Fortran 77: The Art of Scientific Computing","author":"Press W. H.","year":"1992","edition":"2"},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1023\/A:1008781006867","volume":"20","author":"Gohlke H.","year":"2000","journal-title":"Perspect. Drug Discovery Des."},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"673","DOI":"10.1002\/jcc.1036","volume":"22","author":"Nobeli I.","year":"2001","journal-title":"J. Comput. Chem."},{"key":"ref78\/cit78","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1093\/protein\/3.1.1","volume":"3","author":"Finkelstein A. V.","year":"1989","journal-title":"Protein Eng."},{"key":"ref79\/cit79","doi-asserted-by":"crossref","first-page":"4953","DOI":"10.1021\/jm00026a001","volume":"38","author":"Ajay","year":"1995","journal-title":"J. Med. Chem."},{"key":"ref80\/cit80","doi-asserted-by":"crossref","first-page":"1047","DOI":"10.1016\/S0006-3495(97)78756-3","volume":"72","author":"Gilson M. K.","year":"1997","journal-title":"Biophys. J."},{"key":"ref81\/cit81","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1016\/S0006-3495(04)74084-9","volume":"86","author":"Swanson J. M.","year":"2004","journal-title":"Biophys. J."},{"key":"ref82\/cit82","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"Pettersen E. F.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref83\/cit83","doi-asserted-by":"crossref","first-page":"470","DOI":"10.1006\/jmbi.1996.0477","volume":"261","author":"Rarey M.","year":"1996","journal-title":"J. Mol. Biol."},{"key":"ref84\/cit84","unstructured":"Cerius2, version 4.6; Accelrys Inc.http:\/\/www.accelrys.com\/."},{"key":"ref85\/cit85","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."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci9002987","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,21]],"date-time":"2023-03-21T02:38:16Z","timestamp":1679366296000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci9002987"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,1,20]]},"references-count":85,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2010,2,22]]}},"alternative-id":["10.1021\/ci9002987"],"URL":"https:\/\/doi.org\/10.1021\/ci9002987","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,1,20]]}}}