{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,8,2]],"date-time":"2025-08-02T16:18:25Z","timestamp":1754151505798,"version":"3.41.2"},"reference-count":77,"publisher":"American Chemical Society (ACS)","issue":"13","license":[{"start":{"date-parts":[[2025,6,16]],"date-time":"2025-06-16T00:00:00Z","timestamp":1750032000000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005416","name":"Norges Forskningsr\u00e5d","doi-asserted-by":"publisher","award":["294594"],"award-info":[{"award-number":["294594"]}],"id":[{"id":"10.13039\/501100005416","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM130587"],"award-info":[{"award-number":["GM130587"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,7,14]]},"DOI":"10.1021\/acs.jcim.5c00320","type":"journal-article","created":{"date-parts":[[2025,6,16]],"date-time":"2025-06-16T11:00:31Z","timestamp":1750071631000},"page":"6835-6846","source":"Crossref","is-referenced-by-count":0,"title":["Core Flipping in Lead Optimization: Rank Ordering Using \u03bb-Dynamics"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-0079-0564","authenticated-orcid":true,"given":"Parveen","family":"Gartan","sequence":"first","affiliation":[{"name":"Department of Chemistry","place":["Bergen, Norway"]},{"name":"University of Bergen","place":["Bergen, Norway"]},{"name":"Computational Biology Unit","place":["Bergen, Norway"]},{"name":"University of Bergen","place":["Bergen, Norway"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8149-5417","authenticated-orcid":true,"suffix":"III","given":"Charles L.","family":"Brooks","sequence":"additional","affiliation":[{"name":"Department of Chemistry","place":["Ann Arbor, United States"]},{"name":"University of Michigan","place":["Ann Arbor, United States"]},{"name":"Biophysics Program","place":["Ann Arbor, United States"]},{"name":"University of Michigan","place":["Ann Arbor, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3649-7675","authenticated-orcid":true,"given":"Nathalie","family":"Reuter","sequence":"additional","affiliation":[{"name":"Department of Chemistry","place":["Bergen, Norway"]},{"name":"University of Bergen","place":["Bergen, Norway"]},{"name":"Computational Biology Unit","place":["Bergen, Norway"]},{"name":"University of Bergen","place":["Bergen, Norway"]}]}],"member":"316","published-online":{"date-parts":[[2025,6,16]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4769292"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00900"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00830"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/ja00214a001"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ja9621760"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ci300363c"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ci3003649"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1063\/5.0019056"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00564"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01118"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.92.8.3298"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.85.10.3304"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1063\/1.1287147"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/jm0505720"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2009.02.010"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00725"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00483"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/jm050362n"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0180-4"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c02227"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b11820"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c01198"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9689-8"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00338"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1063\/1.4733951"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2010.02.034"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.4792251"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00282"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b11467"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/ct700081t"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/jm800524s"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/jp010361g"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ct200444f"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1063\/1.2913050"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.4964781"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jp9605212"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1063\/1.472109"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21295"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/jp001177i"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00514"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.6b09656"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3500"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21287"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.4c04100"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00139"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19991130)20:15<1604::AID-JCC2>3.0.CO;2-A"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jp012003j"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1063\/1.2730508"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201500131"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201500269"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01949"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201500301"},{"key":"ref54\/cit54","unstructured":"DeLano, W.; Schrodinger, L. L. C. The PyMOL Molecular Graphic System; PyMOL."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1993.1626"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsb.2011.09.006"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20084"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/ct100578z"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23354"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23067"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/jp003020w"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005659"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1080\/00268977700102571"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130805"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21787"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.25080\/Majora-629e541a-00e"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21921"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00833"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00047"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2003.12.005"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00320","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00320","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,7,19]],"date-time":"2025-07-19T07:25:42Z","timestamp":1752909942000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c00320"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,6,16]]},"references-count":77,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2025,7,14]]}},"alternative-id":["10.1021\/acs.jcim.5c00320"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c00320","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2025,6,16]]}}}