{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,24]],"date-time":"2026-04-24T06:22:32Z","timestamp":1777011752404,"version":"3.51.4"},"reference-count":76,"publisher":"American Chemical Society (ACS)","issue":"22","license":[{"start":{"date-parts":[[2025,10,31]],"date-time":"2025-10-31T00:00:00Z","timestamp":1761868800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,10,31]],"date-time":"2025-10-31T00:00:00Z","timestamp":1761868800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,10,31]],"date-time":"2025-10-31T00:00:00Z","timestamp":1761868800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100014013","name":"UK Research and Innovation","doi-asserted-by":"publisher","award":["EP\/S02431X\/1"],"award-info":[{"award-number":["EP\/S02431X\/1"]}],"id":[{"id":"10.13039\/100014013","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci?n y Universidades","doi-asserted-by":"publisher","award":["PID2020-115683GA-I00"],"award-info":[{"award-number":["PID2020-115683GA-I00"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002809","name":"Generalitat de Catalunya","doi-asserted-by":"publisher","award":["2021SGR00671"],"award-info":[{"award-number":["2021SGR00671"]}],"id":[{"id":"10.13039\/501100002809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Exscientia Plc."}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,11,24]]},"DOI":"10.1021\/acs.jcim.5c02063","type":"journal-article","created":{"date-parts":[[2025,10,31]],"date-time":"2025-10-31T14:46:03Z","timestamp":1761921963000},"page":"12279-12291","source":"Crossref","is-referenced-by-count":8,"title":["Learning Binding Affinities via Fine-Tuning of Protein and Ligand Language Models"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4344-0383","authenticated-orcid":true,"given":"Rohan","family":"Gorantla","sequence":"first","affiliation":[{"name":"School of Informatics, University of Edinburgh, Crichton Street, Edinburgh EH8 9AB, U.K."},{"name":"EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, U.K."}]},{"given":"Aryo Pradipta","family":"Gema","sequence":"additional","affiliation":[{"name":"School of Informatics, University of Edinburgh, Crichton Street, Edinburgh EH8 9AB, U.K."}]},{"given":"Ian Xi","family":"Yang","sequence":"additional","affiliation":[{"name":"EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, U.K."}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3614-6218","authenticated-orcid":true,"given":"\u00c1lvaro","family":"Serrano-Morr\u00e1s","sequence":"additional","affiliation":[{"name":"Unitat de Fisicoqu\u00edmica, Departament de Farm\u00e0cia i Tecnologia Farmac\u00e8utica, i Fisicoqu\u00edmica, Facultat de Farm\u00e0cia i Ci\u00e8ncies de l\u2019Alimentaci\u00f3, Universitat de Barcelona (UB), Av. Joan XXIII, 27-31, 08028 Barcelona, Spain"},{"name":"Institut de Qu\u00edmica Te\u00e8rica i Computacional (IQTC), Facultat de Qu\u00edmica i F\u00edsica, Universitat de Barcelona (UB), C. Mart\u00ed i Franqu\u00e8s, 1, 08028 Barcelona, Spain"}]},{"given":"Benjamin","family":"Suutari","sequence":"additional","affiliation":[{"name":"Independent Researcher","place":["Miami, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1464-1397","authenticated-orcid":true,"given":"Jordi","family":"Ju\u00e1rez-Jim\u00e9nez","sequence":"additional","affiliation":[{"name":"Unitat de Fisicoqu\u00edmica, Departament de Farm\u00e0cia i Tecnologia Farmac\u00e8utica, i Fisicoqu\u00edmica, Facultat de Farm\u00e0cia i Ci\u00e8ncies de l\u2019Alimentaci\u00f3, Universitat de Barcelona (UB), Av. Joan XXIII, 27-31, 08028 Barcelona, Spain"},{"name":"Institut de Qu\u00edmica Te\u00e8rica i Computacional (IQTC), Facultat de Qu\u00edmica i F\u00edsica, Universitat de Barcelona (UB), C. Mart\u00ed i Franqu\u00e8s, 1, 08028 Barcelona, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7512-5252","authenticated-orcid":true,"given":"Antonia S. J. S.","family":"Mey","sequence":"additional","affiliation":[{"name":"EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, U.K."}]}],"member":"316","published-online":{"date-parts":[[2025,10,31]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-0917-9"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/bs.pmch.2021.01.004"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nature03197"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-33981-8"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-025-01011-6"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-44208-9"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.33011\/livecoms.2.1.18378"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.33011\/livecoms.4.1.1497"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-023-05905-z"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.isci.2020.101681"},{"key":"ref11\/cit11","unstructured":"Gorantla, R.\n                      Machine Learning in Drug Discovery: Advancing Protein-ligand Binding Affinity Predictions\n                      , 2025."},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-023-00755-3"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01841"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.3390\/ijms22094435"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-39120-1"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-21330-0"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01052"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.ailsci.2022.100050"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00220"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-46569-1"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c13467"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1039\/D3DD00210A"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00667"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-37572-z"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty593"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00650"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2408431121"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jm030580l"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c00487"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-024-07487-w"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1101\/2025.06.14.659707"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01208"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00049"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00055"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1126\/science.ade2574"},{"key":"ref36\/cit36","author":"Ahmad W.","year":"2022","journal-title":"arXiv:2209.01712"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btaa921"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1039\/D0RA02297G"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01961"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01753"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2220778120"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00747"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu739"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1033"},{"key":"ref45\/cit45","author":"Han Z.","year":"2024","journal-title":"arXiv:2403.14608"},{"key":"ref46\/cit46","author":"Xu L.","year":"2023","journal-title":"arXiv:2312.12148"},{"key":"ref47\/cit47","author":"Dutt R.","year":"2023","journal-title":"arXiv:2305.08252"},{"key":"ref48\/cit48","author":"Gema A.","year":"2023","journal-title":"arXiv:2307.03042"},{"key":"ref49\/cit49","author":"Gema A. P.","year":"2024","journal-title":"arXiv:2404.00484"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1072"},{"key":"ref51\/cit51","author":"Huang K.","year":"2021","journal-title":"arXiv:2102.09548"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1093\/biomet\/10.4.507"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-022-00675-8"},{"key":"ref54\/cit54","author":"Achdout H.","year":"2020","journal-title":"BioRxiv"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1126\/science.abo7201"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1003571"},{"key":"ref58\/cit58","author":"Li J.","year":"2023","journal-title":"arXiv:2308.09639"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/jm9602928"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00456-1"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c00022"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2020.07.024"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu626"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","unstructured":"Baumann, H. M.; Henry, M. M.; Ries, B.; Swenson, D. W. H.; Eastwood, J. R. B.; Gowers, R. J.; Alibay, I. Openfe 1.0rc Release: Benchmarking Results. 2024; 10.5281\/zenodo.13959654, Accessed: October 21, 2024.","DOI":"10.5281\/zenodo.13959654"},{"key":"ref65\/cit65","author":"Corso G.","year":"2022","journal-title":"arXiv:2210.01776"},{"key":"ref66\/cit66","author":"Jain A. N.","year":"2024","journal-title":"arXiv:2412.02889"},{"key":"ref67\/cit67","author":"Devlin J.","year":"2018","journal-title":"arXiv:1810.04805"},{"key":"ref68\/cit68","author":"Liu Y.","year":"2019","journal-title":"arXiv:1907.11692"},{"key":"ref69\/cit69","author":"Wolf T.","year":"2019","journal-title":"arXiv:1910.03771"},{"key":"ref70\/cit70","author":"Hu E. J.","year":"2021","journal-title":"arXiv:2106.09685"},{"key":"ref71\/cit71","author":"Yeh S.-Y.","year":"2023","journal-title":"arXiv:2309.14859"},{"key":"ref72\/cit72","doi-asserted-by":"crossref","unstructured":"He, X.; Li, C.; Zhang, P.; Yang, J.; Wang, X. E.\n                      Parameter-Efficient Model Adaptation for Vision Transformers\n                      . Thirty-Seventh AAAI Conference on Artificial Intelligence, AAAI 2023, Thirty-Fifth Conference on Innovative Applications of Artificial Intelligence, IAAI 2023, Thirteenth Symposium on Educational Advances in Artificial Intelligence, EAAI 2023: Washington, DC, USA, 2023; pp 817\u2013825.","DOI":"10.1609\/aaai.v37i1.25160"},{"key":"ref73\/cit73","first-page":"1950","volume":"35","author":"Liu H.","year":"2022","journal-title":"Adv. Neural Inf. Process. Syst."},{"key":"ref74\/cit74","unstructured":"Mangrulkar, S.; Gugger, S.; Debut, L.; Belkada, Y.; Paul, S.; Bossan, B. PEFT: State-of-the-art Parameter-Efficient Fine-Tuning methods. https:\/\/github.com\/huggingface\/peft, 2022."},{"key":"ref75\/cit75","first-page":"11","author":"Joeres R.","year":"2023","journal-title":"bioRxiv"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1075"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c02063","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c02063","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,11,24]],"date-time":"2025-11-24T09:11:40Z","timestamp":1763975500000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c02063"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,31]]},"references-count":76,"journal-issue":{"issue":"22","published-print":{"date-parts":[[2025,11,24]]}},"alternative-id":["10.1021\/acs.jcim.5c02063"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c02063","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,10,31]]}}}