{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T19:38:31Z","timestamp":1774294711660,"version":"3.50.1"},"reference-count":67,"publisher":"American Chemical Society (ACS)","issue":"24","license":[{"start":{"date-parts":[[2025,12,1]],"date-time":"2025-12-01T00:00:00Z","timestamp":1764547200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,12,1]],"date-time":"2025-12-01T00:00:00Z","timestamp":1764547200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,12,1]],"date-time":"2025-12-01T00:00:00Z","timestamp":1764547200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"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.5c01982","type":"journal-article","created":{"date-parts":[[2025,12,1]],"date-time":"2025-12-01T19:31:42Z","timestamp":1764617502000},"page":"13115-13131","source":"Crossref","is-referenced-by-count":1,"title":["Deep Learning vs Classical Methods in Potency and ADME Prediction: Insights from a Computational Blind Challenge"],"prefix":"10.1021","volume":"65","author":[{"given":"Ya\u00eblle","family":"Fischer","sequence":"first","affiliation":[{"name":"Department of Computational Chemistry, Novalix, 16 rue d\u2019Ankara, 67000 Strasbourg, France"}]},{"given":"Thibaud","family":"Southiratn","sequence":"additional","affiliation":[{"name":"Department of Computational Chemistry, Novalix, 16 rue d\u2019Ankara, 67000 Strasbourg, France"}]},{"given":"Dhoha","family":"Triki","sequence":"additional","affiliation":[{"name":"Department of Computational Chemistry, Novalix, Campus de Maigremont, 27100 Val-de-Reuil, France"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9948-3943","authenticated-orcid":true,"given":"Ruel","family":"Cedeno","sequence":"additional","affiliation":[{"name":"Department of Computational Chemistry, Novalix, 16 rue d\u2019Ankara, 67000 Strasbourg, France"}]}],"member":"316","published-online":{"date-parts":[[2025,12,1]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00160"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/s41589-024-01679-1"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/ci034160g"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00633"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01422"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/s41591-024-03434-4"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2024.104009"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01250"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-024-08328-6"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/D4SC00966E"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkad1004"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkae1059"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-022-00580-7"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC04175J"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","unstructured":"Burns, J.; Zalte, A.; Green, W.Descriptor-Based Foundation Models for Molecular Property Prediction\n                      arXiv\n                      2025, arXiv:2506.15792. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/2506.15792 10.48550\/ARXIV.2506.15792.","DOI":"10.48550\/ARXIV.2506.15792"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.4c01160"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.4c01086"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.3c01124"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btae416"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.4c00505"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","unstructured":"Xia, J.; Zhang, L.; Zhu, X.; Li, S. Z. Why Deep Models Often Cannot Beat Non-Deep Counterparts on Molecular Property Prediction? 2023, arXiv:2306.17702.arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/2306.17702.","DOI":"10.26434\/chemrxiv-2023-xl49v-v3"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01073"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-024-00911-w"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/prot.26617"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/d41586-024-03214-7"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c01267"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00362-6"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrestox.4c00192"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00289-y"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","unstructured":"MacDermott-Opeskin, H.; Scheen, J.; Wognum, C.; Horton, J. T.; West, D.; Payne, A. M.; Castellanos, M. A.; Colby, S.; Griffen, E.; Cousins, D.; Stacey, J.; Reid, L.; Aschenbrenner, J. C.; Fearon, D.; Balcomb, B.; Marples, P.; Tomlinson, C. W. E.; Lithgo, R.; Winokan, M.; Barr, H.; Lahav, N.; Lavi, M.; Duberstein, S.; Cohen, G.; Fate, G.; Lefker, B.; Robinson, R.; Szommer, T.; Lynch, N.; De Godoy, A. S.; Huddleston, K.; Tollefson, M.; Walters, W. P.; Xu, C.; Hsu, J.; St-Laurent, J.; Etsmoberg, H.; Zhu, L.; Quirke, A.; Haleem, M. I. A.; Alibay, I.; Baid, G.; Birnbaum, B.; Bishop, K. P.; Bohorquez, H.; Bose, A.; Brown, C. J.; Burns, J.; Cai, L.; Cedeno, R.; De Cesco, S.; Chupakhin, V.; Clark, F.; Cole, D. J.; Corbi-Verge, C.; Danial, M.; Davi, A.; Dehaen, W.; Doering, N. P.; Dougha, A.; Dr\u00e9anic, M.P.; Eakin, B.; Ehrlich, A.; Elijosius, R.; F\u00fcl\u00f6p, J.; Gitter, A.; Goossens, K.; Gu, Y.; Head-Gordon, T.; Hoffer, L.; Hofmans, J.; Jiang, E.; Kaminow, B.; Khosravi, S.; Khoualdi, A. F.; Lenselink, E. B.; Liu, Z.; Liu, Y.; Liu, S.; Ma, Y.; Maher, P.; Mayer, I.; Mendez-Lucio, O.; Mey, A.; Michel, J.; Montanari, F.; Niu, T.; Ogino, R.; Palaniappan, A.; Pan, X.; Patnaik, A.; Pham, L.H.; Pinto, L.; Purnomo, J.; Rich, A.; Schaaf, L.; Schran, C.; Singh, R. K.; Srilakshmi, M.; Srivastava, S. P.; Sun, K.; Sun, Z.; Talagayev, V.; Balakrishnan, B. T. S.; Titus, I.; Tkatchenko, A.; Treyde, W.; Tricarico, G.; Tripp, A.; Vithayapalert, N.; Wang, Y.; Wasi, A. T.; Wedig, S.; Wolber, G.; Xu, B.; Zhou, W.; Von Delft, F.; Lee, A.; Kirkegaard, K.; Sj\u00f6, P.; Fraser, J.; Chodera, J. D. A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data\n                      ChemRxiv\n                      2025 10.26434\/chemrxiv-2025-zd9mr-v4.","DOI":"10.26434\/chemrxiv-2025-zd9mr-v4"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","unstructured":"Scheen, J.; MacDermott-Opeskin, H.; Chodera, J.; Griffen, E.; von Delft, F.; Aschenbrenner, J. C.; Fearon, D.; Balcomb, B.; Marples, P.; Tomlinson, C. W. E.; Lithgo, R.; Winokan, M.; Cousins, D.; Stacey, J.; Barr, H.ASAP-Polaris-OpenADMET Blind Challenge Data\n                      Zenodo\n                      2025 10.5281\/ZENODO.15582067.","DOI":"10.5281\/ZENODO.15582067"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00456-1"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-0416-x"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ci7004093"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5c01609"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","unstructured":"Ash, J. R.; Wognum, C.; Rodr\u00edguez-P\u00e9rez, R.; Aldeghi, M.; Cheng, A. C.; Clevert, D.A.; Engkvist, O.; Fang, C.; Price, D. J.; Hughes-Oliver, J. M.; Walters, W. P. Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery\n                      ChemRixv\n                      2024 10.26434\/chemrxiv-2024-6dbwv-v2.","DOI":"10.26434\/chemrxiv-2024-6dbwv-v2"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ci050413p"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0258-y"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","unstructured":"Ahmad, W.; Simon, E.; Chithrananda, S.; Grand, G.; Ramsundar, B.ChemBERTa-2: Towards Chemical Foundation Models\n                      arXiv\n                      2022, arXiv:2209.01712 .arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/2209.01712 10.48550\/ARXIV.2209.01712.","DOI":"10.48550\/ARXIV.2209.01712"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-5-26"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-023-00743-7"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ci0340355"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-024-00934-w"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201700798"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01774"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","unstructured":"Praski, M.; Adamczyk, J.; Czech, W.Benchmarking Pretrained Molecular Embedding Models For Molecular Representation Learning\n                      arXiv\n                      2025, arXiv:2508.06199.arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/2508.06199 10.48550\/ARXIV.2508.06199.","DOI":"10.48550\/ARXIV.2508.06199"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.aej.2024.08.113"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/j.aichem.2023.100020"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1126\/science.abo7201"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1038\/s41589-022-01131-2"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","unstructured":"Goossens, K.; Tricarico, G.; Hofmans, J.; Dr\u00e9anic, M.P.; De Cesco, S.; Lenselink, E. B. ChemProp Multi-Task Models for Predicting ADME Properties in the Polaris Challenge\n                      ChemRxiv\n                      2025 10.26434\/chemrxiv-2025-q12vh.","DOI":"10.26434\/chemrxiv-2025-q12vh"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-41948-6"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1186\/s13040-024-00378-w"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00444-5"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1038\/pr.2017.226"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c01578"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-024-00908-y"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00049"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c01235"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00825"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00519-x"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.3c00010"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.2c01551"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.2c01165"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-6-S1-P36"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9626-2"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01982","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01982","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,1,16]],"date-time":"2026-01-16T10:55:45Z","timestamp":1768560945000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c01982"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,12,1]]},"references-count":67,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2025,12,22]]}},"alternative-id":["10.1021\/acs.jcim.5c01982"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c01982","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2025-64fcb-v2","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv-2025-64fcb-v3","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,12,1]]}}}