{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T17:38:18Z","timestamp":1772127498132,"version":"3.50.1"},"reference-count":40,"publisher":"American Chemical Society (ACS)","issue":"24","license":[{"start":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T00:00:00Z","timestamp":1765324800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["435233773"],"award-info":[{"award-number":["435233773"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004543","name":"China Scholarship Council","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004543","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,12,22]]},"DOI":"10.1021\/acs.jcim.5c02014","type":"journal-article","created":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T10:54:31Z","timestamp":1765364071000},"page":"13255-13265","source":"Crossref","is-referenced-by-count":0,"title":["Fingerprint-Based Machine Learning for SARS-CoV-2 and MERS-CoV\n                    <i>M<\/i>\n                    <sup>\n                      <i>pro<\/i>\n                    <\/sup>\n                    Inhibition: Highlighting the Potential of Bayesian Neural Networks"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-8238-2985","authenticated-orcid":true,"given":"Niklas Piet","family":"Doering","sequence":"first","affiliation":[{"name":"Department of Biology, Chemistry and Pharmacy, Institute of Pharmacy, Molecular Design Group, Freie Universit\u00e4t Berlin, K\u00f6nigin-Luisestr. 2 + 4, 14195 Berlin, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1907-9594","authenticated-orcid":true,"given":"Valerij","family":"Talagayev","sequence":"additional","affiliation":[{"name":"Department of Biology, Chemistry and Pharmacy, Institute of Pharmacy, Molecular Design Group, Freie Universit\u00e4t Berlin, K\u00f6nigin-Luisestr. 2 + 4, 14195 Berlin, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8834-3881","authenticated-orcid":true,"given":"Sijie","family":"Liu","sequence":"additional","affiliation":[{"name":"Department of Biology, Chemistry and Pharmacy, Institute of Pharmacy, Molecular Design Group, Freie Universit\u00e4t Berlin, K\u00f6nigin-Luisestr. 2 + 4, 14195 Berlin, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5344-0048","authenticated-orcid":true,"given":"Gerhard","family":"Wolber","sequence":"additional","affiliation":[{"name":"Department of Biology, Chemistry and Pharmacy, Institute of Pharmacy, Molecular Design Group, Freie Universit\u00e4t Berlin, K\u00f6nigin-Luisestr. 2 + 4, 14195 Berlin, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2025,12,10]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1080\/10408363.2020.1783198"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1111\/tbed.14732"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa1211721"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41579-024-01036-y"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/nrmicro.2016.81"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1126\/science.abo7201"},{"key":"ref8\/cit8","unstructured":"AI-driven Structure-enabled Antiviral Platform (ASAP)\n                      . https:\/\/asapdiscovery.org\/."},{"key":"ref9\/cit9","unstructured":"Polaris. https:\/\/polarishub.io\/."},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-024-00911-w"},{"key":"ref11\/cit11","unstructured":"Wognum, C.; etal\n                      Polaris-Hub\/Polaris\n                      . 0.13.0, 2025."},{"key":"ref12\/cit12","unstructured":"J., G. E. Discovery of non-peptidomimetic oral combined MERS\nand SARS-CoV-2 antivirals. In\n                      Conference presentation\nat ACS Spring 2025\n                      , 2025. Accessed: 2025 08\n15."},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2025-zd9mr"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-023-00743-7"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ci034160g"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5c00204"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2018.06.016"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2024.102818"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2003.12843"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/S1741-8364(04)02393-5"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1810.01279"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1903.08375"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2020.12.003"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1109\/tpami.2022.3169217"},{"key":"ref25\/cit25","unstructured":"Chen, T.; He, T.; Benesty, M.; Khotilovich, V.; Tang, Y.; Cho, H.; Chen, K.; Mitchell, R.; Cano, I.; Zhou, T.; etal.\n                      Xgboost: Extreme Gradient Boosting\n                      , R package version 0.4\u20132, 2015; Vol. 1, pp 1\u20134."},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1023\/A:1010933404324"},{"key":"ref27\/cit27","unstructured":"Landrum, G.\n                      RDKit: Open-Source Cheminformatics\n                      , 2010."},{"key":"ref28\/cit28","unstructured":"Maccs-II\n                      ; MDL Information Systems\/Symyx: Santa Clara, CA, 1984."},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-024-00908-y"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1703.04977"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/0169-7439(87)80084-9"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/s41591-024-03434-4"},{"key":"ref34\/cit34","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","unstructured":"Akiba, T.; Sano, S.; Yanase, T.; Ohta, T.; Koyama, M. O. A Next-Generation Hyperparameter Optimization Framework. In\n                      The 25th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining\n                      , 2019, pp 2623\u20132631.","DOI":"10.1145\/3292500.3330701"},{"key":"ref36\/cit36","unstructured":"Paszke, A.; etal. In\n                      Proceedings of the 33rd International Conference on Neural Information Processing Systems\n                      ; Curran Associates Inc.: Red Hook, NY, USA, 2019."},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.4208\/cicp.oa-2020-0165"},{"key":"ref38\/cit38","unstructured":"Kullback, S.\n                      Kullback-Leibler Divergence\n                      . Technol. Rep. 1951."},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0686-2"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1109\/MCSE.2007.55"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c02014","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c02014","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,1,16]],"date-time":"2026-01-16T10:55:31Z","timestamp":1768560931000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c02014"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,12,10]]},"references-count":40,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2025,12,22]]}},"alternative-id":["10.1021\/acs.jcim.5c02014"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c02014","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2025-rv352","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,12,10]]}}}