{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,27]],"date-time":"2026-03-27T12:30:12Z","timestamp":1774614612006,"version":"3.50.1"},"reference-count":40,"publisher":"American Chemical Society (ACS)","issue":"18","license":[{"start":{"date-parts":[[2022,9,13]],"date-time":"2022-09-13T00:00:00Z","timestamp":1663027200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,9,13]],"date-time":"2022-09-13T00:00:00Z","timestamp":1663027200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,9,13]],"date-time":"2022-09-13T00:00:00Z","timestamp":1663027200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100004837","name":"Ministerio de Ciencia e Innovaci?n","doi-asserted-by":"publisher","award":["PTQ2018-009991"],"award-info":[{"award-number":["PTQ2018-009991"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]},{"name":"RA Capital"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,9,26]]},"DOI":"10.1021\/acs.jcim.2c00796","type":"journal-article","created":{"date-parts":[[2022,9,13]],"date-time":"2022-09-13T15:04:14Z","timestamp":1663081454000},"page":"4351-4360","source":"Crossref","is-referenced-by-count":48,"title":["Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures"],"prefix":"10.1021","volume":"62","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5991-7118","authenticated-orcid":true,"given":"Thijs","family":"Beuming","sequence":"first","affiliation":[{"name":"Latham Biopharm Group, 101 Main Street, Suite 1400, Cambridge, Massachusetts 02142, United States"}]},{"given":"Helena","family":"Mart\u00edn","sequence":"additional","affiliation":[{"name":"NOSTRUM BIODISCOVERY S.L., E-08029 Barcelona, Spain"}]},{"given":"Anna M.","family":"D\u00edaz-Rovira","sequence":"additional","affiliation":[{"name":"Barcelona Supercomputing Center, Jordi Girona 29, E-08034 Barcelona, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8850-2571","authenticated-orcid":true,"given":"Luc\u00eda","family":"D\u00edaz","sequence":"additional","affiliation":[{"name":"NOSTRUM BIODISCOVERY S.L., E-08029 Barcelona, Spain"}]},{"given":"Victor","family":"Guallar","sequence":"additional","affiliation":[{"name":"NOSTRUM BIODISCOVERY S.L., E-08029 Barcelona, Spain"},{"name":"Barcelona Supercomputing Center, Jordi Girona 29, E-08034 Barcelona, Spain"},{"name":"ICREA, Passeig Llu\u00eds Companys 23, E-08010 Barcelona, Spain"}]},{"given":"Soumya S.","family":"Ray","sequence":"additional","affiliation":[{"name":"RA Capital, 200 Berkeley Street, Boston Massachusetts 02116, United States"}]}],"member":"316","published-online":{"date-parts":[[2022,9,13]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2020.12.003"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2017.08.004"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-03819-2"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1126\/science.abj8754"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab1061"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1101\/2021.10.04.463034"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-28865-w"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1101\/2022.03.18.484931"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/prot.26382"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1101\/2022.03.11.484043"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2021.08.001"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2009.01.012"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.7b00083"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00538"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.6b00086"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00815"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20740"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2006.02.003"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ci300411b"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10613"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/s0022-2836(02)00470-9"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv342"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky427"},{"key":"ref25\/cit25","volume-title":"Schr\u00f6dinger Release 2021-4","year":"2021"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/12.2.85"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/prot.25064"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/prot.26257"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1101\/2022.08.18.504412"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2022-kcn0d-v2"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.2174\/1568026617666170414142131"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00136"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21409"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00302"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-04964-5"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0437-4"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkz1035"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btm098"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr777"},{"key":"ref40\/cit40","volume-title":"Schr\u00f6dinger Release 2021-4","year":"2021"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00796","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00796","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T01:02:44Z","timestamp":1682557364000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00796"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,9,13]]},"references-count":40,"journal-issue":{"issue":"18","published-print":{"date-parts":[[2022,9,26]]}},"alternative-id":["10.1021\/acs.jcim.2c00796"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00796","relation":{"has-preprint":[{"id-type":"doi","id":"10.1101\/2022.08.16.504122","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,9,13]]}}}