{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,7]],"date-time":"2026-04-07T06:07:00Z","timestamp":1775542020402,"version":"3.50.1"},"reference-count":34,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2025,2,20]],"date-time":"2025-02-20T00:00:00Z","timestamp":1740009600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","award":["303833\/2022-0"],"award-info":[{"award-number":["303833\/2022-0"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100018861","name":"Instituto Nacional de Ci?ncia e Tecnologia de Fluidos Complexos","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100018861","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,3,10]]},"DOI":"10.1021\/acs.jcim.4c01641","type":"journal-article","created":{"date-parts":[[2025,2,20]],"date-time":"2025-02-20T08:22:33Z","timestamp":1740039753000},"page":"2602-2609","source":"Crossref","is-referenced-by-count":9,"title":["Estimating Absolute Protein\u2013Protein Binding Free Energies by a Super Learner Model"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8573-2216","authenticated-orcid":true,"given":"Elton J. F.","family":"Chaves","sequence":"first","affiliation":[{"name":"Aggeu Magalh\u00e3es Institute","place":["Recife, Brazil"]},{"name":"Oswaldo Cruz Foundation","place":["Recife, Brazil"]}]},{"given":"Jo\u00e3o","family":"Sartori","sequence":"additional","affiliation":[{"name":"Laboratory for Applied Genomics and Bio-Innovations","place":["Rio de Janeiro, Brazil"]},{"name":"Oswaldo Cruz Foundation","place":["Rio de Janeiro, Brazil"]}]},{"given":"Whendel M.","family":"Santos","sequence":"additional","affiliation":[{"name":"Department of Fundamental Chemistry","place":["Recife, Brazil"]},{"name":"Federal University of Pernambuco","place":["Recife, Brazil"]}]},{"given":"Carlos H. B.","family":"Cruz","sequence":"additional","affiliation":[{"name":"Institute of Structural and Molecular Biology","place":["London, U.K."]},{"name":"University College London","place":["London, U.K."]}]},{"given":"Emmanuel N.","family":"Mhrous","sequence":"additional","affiliation":[{"name":"Department of Computer Science","place":["Princeton, United States"]},{"name":"Princeton University","place":["Princeton, United States"]}]},{"given":"Manass\u00e9s F.","family":"Nacimento-Filho","sequence":"additional","affiliation":[{"name":"Institute of Structural and Molecular Biology","place":["London, U.K."]},{"name":"University College London","place":["London, U.K."]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6958-3115","authenticated-orcid":true,"given":"Matheus V. F.","family":"Ferraz","sequence":"additional","affiliation":[{"name":"NEC OncoImmunity AS","place":["Oslo, Norway"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3983-8025","authenticated-orcid":true,"given":"Roberto D.","family":"Lins","sequence":"additional","affiliation":[{"name":"Aggeu Magalh\u00e3es Institute","place":["Recife, Brazil"]},{"name":"Oswaldo Cruz Foundation","place":["Recife, Brazil"]},{"name":"Department of Fundamental Chemistry","place":["Recife, Brazil"]},{"name":"Federal University of Pernambuco","place":["Recife, Brazil"]}]}],"member":"316","published-online":{"date-parts":[[2025,2,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1039\/D1MD00124H"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1039\/D2ME00170E"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/2211-5463.13855"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-61779-465-0_27"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10558"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22687"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00343"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-022-05875-8"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.3389\/fbinf.2022.1065703"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1009284"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab273"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jproteome.2c00020"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.07454"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-020-0149-6"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbac024"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1039\/D0CC01959C"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/pro.580"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btw514"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpc.2022.106762"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2022.108364"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP05644E"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-381270-4.00019-6"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.2202\/1544-6115.1309"},{"key":"ref24\/cit24","unstructured":"Lawson, C. L.; Hanson, R. J. Solving Least Squares Problems; Prentice-Hall: Englewood Cliffs, N. J., 1974; p 340."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","unstructured":"Lawson, C. L.; Hanson, R. J. Solving Least Squares Problems; SIAM: Philadelphia, 1995; p 337.","DOI":"10.1137\/1.9781611971217"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2015.07.016"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jm030580l"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty635"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1008103"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/prot.26700"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-023-05537-0"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2018.01.002"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-023-06415-8"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-019-0138-9"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c01641","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c01641","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,3,10]],"date-time":"2025-03-10T08:11:34Z","timestamp":1741594294000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c01641"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,2,20]]},"references-count":34,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2025,3,10]]}},"alternative-id":["10.1021\/acs.jcim.4c01641"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c01641","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,2,20]]}}}