{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,2]],"date-time":"2026-05-02T04:49:39Z","timestamp":1777697379555,"version":"3.51.4"},"reference-count":72,"publisher":"American Chemical Society (ACS)","issue":"10","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2014,10,27]]},"DOI":"10.1021\/ci5001696","type":"journal-article","created":{"date-parts":[[2014,9,18]],"date-time":"2014-09-18T16:06:17Z","timestamp":1411056377000},"page":"2680-2696","source":"Crossref","is-referenced-by-count":173,"title":["Macrocycle Conformational Sampling with MacroModel"],"prefix":"10.1021","volume":"54","author":[{"given":"K. Shawn","family":"Watts","sequence":"first","affiliation":[{"name":"Schr\u00f6dinger, Inc., 101 SW Main Street,\rSuite 1300, Portland, Oregon 97204, United States"}]},{"given":"Pranav","family":"Dalal","sequence":"additional","affiliation":[{"name":"D. E. Shaw India Software, Private Limited, Sanali Infopark, 8-2-120\/113, Road No. 2, Banjara\rHills, Hyderabad 500 034, Andhra Pradesh, India"}]},{"given":"Andrew J.","family":"Tebben","sequence":"additional","affiliation":[{"name":"Bristol-Myers Squibb, 3551 Lawrenceville\rRoad, Princeton, Lawrence Township, New Jersey 08648, United States"}]},{"given":"Daniel L.","family":"Cheney","sequence":"additional","affiliation":[{"name":"Bristol-Myers Squibb, 311 Pennington\u2212Rocky\rHill Road, Pennington, New\rJersey 08543, United States"}]},{"given":"John C.","family":"Shelley","sequence":"additional","affiliation":[{"name":"Schr\u00f6dinger, Inc., 101 SW Main Street,\rSuite 1300, Portland, Oregon 97204, United States"}]}],"member":"316","published-online":{"date-parts":[[2014,10,6]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"2510","DOI":"10.1021\/ja0563455","volume":"128","author":"Rezai T.","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"608","DOI":"10.1038\/nrd2590","volume":"7","author":"Driggers E. M.","year":"2008","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"1359","DOI":"10.2174\/156802610792232097","volume":"10","author":"Oyelere K. A.","year":"2010","journal-title":"Curr. Top. Med. Chem."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1021\/cen-v087n036.p054","volume":"87","author":"Drahl C.","year":"2009","journal-title":"Chem. Eng. News"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"1361","DOI":"10.2174\/156802610792232060","volume":"10","author":"Brandt W.","year":"2010","journal-title":"Curr. Top. Med. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"1380","DOI":"10.2174\/156802610792232088","volume":"10","author":"Johnson V. A.","year":"2010","journal-title":"Curr. Top. Med. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"1403","DOI":"10.2174\/156802610792232051","volume":"10","author":"Avolio S.","year":"2010","journal-title":"Curr. Top. Med. Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"566","DOI":"10.1038\/nchembio.407","volume":"6","author":"Kritzer J. A.","year":"2010","journal-title":"Nat. Chem. Biol."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"348","DOI":"10.1111\/j.1747-0285.2010.00951.x","volume":"75","author":"Guo Z.","year":"2010","journal-title":"Chem. Biol. Drug Des."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"2601","DOI":"10.1021\/jm100087s","volume":"53","author":"Kuhn B.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"14073","DOI":"10.1021\/ja063076p","volume":"128","author":"Rezai T.","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1621","DOI":"10.1021\/ci200583t","volume":"52","author":"Leung S. S. F.","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"3163","DOI":"10.1021\/jm201634q","volume":"55","author":"Rafi S. B.","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"608","DOI":"10.1038\/468608a","volume":"468","author":"Ledford H.","year":"2010","journal-title":"Nature"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1016\/j.tips.2010.02.005","volume":"31","author":"Mayer A. M.","year":"2010","journal-title":"Trends Pharmacol. Sci."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1019","DOI":"10.1016\/j.drudis.2006.09.001","volume":"11","author":"Foloppe N.","year":"2006","journal-title":"Drug Discovery Today"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"2242","DOI":"10.1021\/ci900238a","volume":"49","author":"Bonnet P.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref18\/cit18","volume-title":"MacroModel","year":"2008"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"792","DOI":"10.1021\/ci900508k","volume":"50","author":"Labute P.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"5011","DOI":"10.1021\/ja952478m","volume":"118","author":"Kolossv\u00e1ry I.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1671","DOI":"10.1002\/(SICI)1096-987X(19991130)20:15<1671::AID-JCC7>3.0.CO;2-Y","volume":"20","author":"Kolossvary I.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"4379","DOI":"10.1021\/ja00194a035","volume":"111","author":"Chang G.","year":"1989","journal-title":"J. Am. Chem. Soc."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"1419","DOI":"10.1021\/ja00160a020","volume":"112","author":"Saunders M.","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"ref24\/cit24","volume-title":"MacroModel 10.0 Reference manual","year":"2013"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/S1093-3263(02)00144-4","volume":"21","author":"Parish C.","year":"2002","journal-title":"J. Mol. Graphics Modell."},{"key":"ref26\/cit26","first-page":"7878","volume":"21","author":"Chen I. J.","year":"2013","journal-title":"Bioorg. Med. Chem."},{"key":"ref27\/cit27","unstructured":"MOE,Chemical Computing Group, 2013."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"12708","DOI":"10.1021\/ja0160086","volume":"123","author":"Keseru G. M.","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1002\/1096-987X(20010115)22:1<21::AID-JCC3>3.0.CO;2-I","volume":"22","author":"Kolossv\u00e1ry I.","year":"2001","journal-title":"J. Comput. Chem."},{"key":"ref30\/cit30","volume-title":"MacroModel","year":"2013"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1002\/prot.10613","volume":"55","author":"Jacobson M. P.","year":"2004","journal-title":"Proteins"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"411","DOI":"10.1016\/0968-0896(95)00031-B","volume":"3","author":"Nicklaus M. C.","year":"1995","journal-title":"Bioorg. Med. Chem."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"2499","DOI":"10.1021\/jm030563w","volume":"47","author":"Perola E.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"739","DOI":"10.1021\/ci200595n","volume":"52","author":"Sitzmann M.","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref35\/cit35","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":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1107\/S0108768102003890","volume":"58","author":"Allen F. H.","year":"2002","journal-title":"Acta Crystallogr."},{"key":"ref37\/cit37","volume-title":"Canvas","year":"2011"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"986","DOI":"10.1021\/ci960013p","volume":"36","author":"Figueras J.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref39\/cit39","volume-title":"LigPrep","year":"2011"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1007\/s10822-007-9133-z","volume":"21","author":"Shelley J. C.","year":"2007","journal-title":"J. Comput. Aided Mol. Des."},{"key":"ref41\/cit41","volume-title":"Epik","year":"2011"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P","volume":"17","author":"Halgren T. A.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"520","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<520::AID-JCC2>3.0.CO;2-W","volume":"17","author":"Halgren T. A.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<553::AID-JCC3>3.0.CO;2-T","volume":"17","author":"Halgren T. A.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref45\/cit45","first-page":"587","volume":"17","author":"Halgren T. A.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"616","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<616::AID-JCC5>3.0.CO;2-X","volume":"17","author":"Halgren T. A.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"720","DOI":"10.1002\/(SICI)1096-987X(199905)20:7<720::AID-JCC7>3.0.CO;2-X","volume":"20","author":"Halgren T. A.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"730","DOI":"10.1002\/(SICI)1096-987X(199905)20:7<730::AID-JCC8>3.0.CO;2-T","volume":"20","author":"Halgren T. A.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"1773","DOI":"10.1021\/ci800130k","volume":"48","author":"Chen I. J.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"1067","DOI":"10.1021\/ci6005454","volume":"47","author":"Agrafiotis D. K.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"822","DOI":"10.1021\/ci100026x","volume":"50","author":"Chen I. J.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"534","DOI":"10.1021\/ci100015j","volume":"50","author":"Watts K. S.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref53\/cit53","unstructured":"The R Manuals.http:\/\/cran.r-project.org\/manuals.html(accessed July 1, 2014) ."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"1428","DOI":"10.1021\/ci7000956","volume":"47","author":"Borodina Y. V.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"422","DOI":"10.1021\/ci049753l","volume":"45","author":"Kirchmair J.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"2242","DOI":"10.1021\/ci700189s","volume":"47","author":"Hao M. H.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref57\/cit57","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":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"3005","DOI":"10.1021\/jp961992r","volume":"101","author":"Qiu D.","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"769","DOI":"10.1002\/(SICI)1096-987X(199805)19:7<769::AID-JCC7>3.0.CO;2-O","volume":"19","author":"Reddy M. R.","year":"1998","journal-title":"J. Comput. Chem."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1002\/(SICI)1097-0282(19991005)50:4<373::AID-BIP3>3.0.CO;2-U","volume":"50","author":"Weiser J.","year":"1999","journal-title":"Biopolymers"},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"688","DOI":"10.1002\/(SICI)1096-987X(199905)20:7<688::AID-JCC4>3.0.CO;2-F","volume":"20","author":"Weiser J.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"586","DOI":"10.1002\/(SICI)1096-987X(19990430)20:6<586::AID-JCC4>3.0.CO;2-J","volume":"20","author":"Weiser J.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref63\/cit63","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":"ref64\/cit64","volume-title":"OPLS2.1","year":"2012"},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"2553","DOI":"10.1021\/ct300203w","volume":"8","author":"Shivakumar D.","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref66\/cit66","unstructured":"See for instance:en.wikipedia.org\/wiki\/Welch\u2019s_t_test(accessed Sept. 20, 2014)."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"1395","DOI":"10.1016\/j.str.2011.08.006","volume":"19","author":"Read R. J.","year":"2011","journal-title":"Structure"},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"478","DOI":"10.1107\/S0907444911050359","volume":"68","author":"Gore S.","year":"2012","journal-title":"Acta Crystallogr., Sect. D: Biol. Crystallogr."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"5705","DOI":"10.1111\/febs.12495","volume":"280","author":"Wlodawer A.","year":"2013","journal-title":"FEBS J."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"1270","DOI":"10.1016\/j.drudis.2012.06.011","volume":"17","author":"Warren G. L.","year":"2012","journal-title":"Drug Discovery Today"},{"key":"ref71\/cit71","volume-title":"Maestro","year":"2013"},{"key":"ref72\/cit72","volume-title":"ConfGen","year":"2012"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci5001696","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,23]],"date-time":"2023-04-23T02:29:30Z","timestamp":1682216970000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci5001696"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,10,6]]},"references-count":72,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2014,10,27]]}},"alternative-id":["10.1021\/ci5001696"],"URL":"https:\/\/doi.org\/10.1021\/ci5001696","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2014,10,6]]}}}