{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T17:38:11Z","timestamp":1772127491242,"version":"3.50.1"},"reference-count":44,"publisher":"American Chemical Society (ACS)","issue":"11","license":[{"start":{"date-parts":[[2025,6,13]],"date-time":"2025-06-13T00:00:00Z","timestamp":1749772800000},"content-version":"vor","delay-in-days":24,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100011033","name":"Agencia Estatal de Investigaci?n","doi-asserted-by":"publisher","award":["RTI2018-096429-B- I00"],"award-info":[{"award-number":["RTI2018-096429-B- I00"]}],"id":[{"id":"10.13039\/501100011033","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010665","name":"H2020 Marie Sklodowska-Curie Actions","doi-asserted-by":"publisher","award":["675899"],"award-info":[{"award-number":["675899"]}],"id":[{"id":"10.13039\/100010665","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004784","name":"Novartis Stiftung?f?r?Medizinisch-Biologische Forschung","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004784","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005774","name":"Universitat de Barcelona","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100005774","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,6,9]]},"DOI":"10.1021\/acs.jcim.5c00289","type":"journal-article","created":{"date-parts":[[2025,5,20]],"date-time":"2025-05-20T12:41:38Z","timestamp":1747744898000},"page":"5544-5552","source":"Crossref","is-referenced-by-count":2,"title":["The Quasi-Bound State as a Predictor of Relative Binding Free Energy"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3614-6218","authenticated-orcid":true,"given":"\u00c1lvaro","family":"Serrano-Morr\u00e1s","sequence":"first","affiliation":[{"name":"Facultat de Farm\u00e0cia and Institut de Biomedicina, Universitat de Barcelona, Av. Joan XXIII, 27-31, Barcelona 08028, Spain"}]},{"given":"Yvonne","family":"Westermaier","sequence":"additional","affiliation":[{"name":"Facultat de Farm\u00e0cia and Institut de Biomedicina, Universitat de Barcelona, Av. Joan XXIII, 27-31, Barcelona 08028, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2605-8166","authenticated-orcid":true,"given":"Maciej","family":"Majewski","sequence":"additional","affiliation":[{"name":"Facultat de Farm\u00e0cia and Institut de Biomedicina, Universitat de Barcelona, Av. Joan XXIII, 27-31, Barcelona 08028, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0281-1347","authenticated-orcid":true,"given":"Xavier","family":"Barril","sequence":"additional","affiliation":[{"name":"Facultat de Farm\u00e0cia and Institut de Biomedicina, Universitat de Barcelona, Av. Joan XXIII, 27-31, Barcelona 08028, Spain"},{"name":"Catalan Institution for Research and Advanced Studies (ICREA), Passeig Llu\u00eds Companys 23, Barcelona 08010, Spain"}]}],"member":"316","published-online":{"date-parts":[[2025,5,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01422"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-023-00708-w"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01073"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00055"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41596-020-0342-4"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.2c00541"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01290"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ja207494u"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00564"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.33011\/livecoms.2.1.18378"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1039\/D2DD00083K"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01579"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.2660"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-019-0205-5"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01062"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c01692"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b00080"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/jm701018h"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00230"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1063\/5.0019088"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2004.03.033"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1111\/bph.13504"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.2c02156"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-021-00389-3"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1824814"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-022-00588-6"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00276"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00315-z"},{"key":"ref29\/cit29","unstructured":"Case, D.\n                      AMBER 2017\n                      .\n                      Preprint at\n                      2017."},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkad1004"},{"key":"ref32\/cit32","unstructured":"Schr\u00f6dinger, L. L. C.\n                      Schr\u00f6dinger Release: LigPrep\n                      .\n                      Preprint at\n                      2020."},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1003571"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00491"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkl999"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkm911"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0069-3"},{"key":"ref38\/cit38","unstructured":"Chemical Computing Group ULC\n                      Molecular Operating Environment (MOE)\n                      .\n                      Preprint at\n                      2022."},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00462"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.4028\/www.scientific.net\/SSP.277.80"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/5.0014475"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1107\/97809553602060000864"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1186\/s13040-021-00244-z"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00289","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00289","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,13]],"date-time":"2025-06-13T04:17:04Z","timestamp":1749788224000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c00289"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5,20]]},"references-count":44,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2025,6,9]]}},"alternative-id":["10.1021\/acs.jcim.5c00289"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c00289","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2025-tq3bh","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv-2025-tq3bh-v2","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,5,20]]}}}