{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T17:39:25Z","timestamp":1772127565523,"version":"3.50.1"},"reference-count":70,"publisher":"American Chemical Society (ACS)","issue":"21","license":[{"start":{"date-parts":[[2025,10,28]],"date-time":"2025-10-28T00:00:00Z","timestamp":1761609600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,10,28]],"date-time":"2025-10-28T00:00:00Z","timestamp":1761609600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,10,28]],"date-time":"2025-10-28T00:00:00Z","timestamp":1761609600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000060","name":"National Institute of Allergy and Infectious Diseases","doi-asserted-by":"publisher","award":["U19-AI171954"],"award-info":[{"award-number":["U19-AI171954"]}],"id":[{"id":"10.13039\/100000060","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,11,10]]},"DOI":"10.1021\/acs.jcim.5c01976","type":"journal-article","created":{"date-parts":[[2025,10,28]],"date-time":"2025-10-28T04:49:52Z","timestamp":1761626992000},"page":"12058-12067","source":"Crossref","is-referenced-by-count":0,"title":["Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction"],"prefix":"10.1021","volume":"65","author":[{"given":"Kunyang","family":"Sun","sequence":"first","affiliation":[{"name":"Kenneth S. Pitzer Theory Center and Department of Chemistry","place":["Berkeley, United States"]},{"name":"University of California","place":["Berkeley, United States"]}]},{"given":"Yingze","family":"Wang","sequence":"additional","affiliation":[{"name":"Kenneth S. Pitzer Theory Center and Department of Chemistry","place":["Berkeley, United States"]},{"name":"University of California","place":["Berkeley, United States"]}]},{"given":"Justin","family":"Purnomo","sequence":"additional","affiliation":[{"name":"Kenneth S. Pitzer Theory Center and Department of Chemistry","place":["Berkeley, United States"]},{"name":"University of California","place":["Berkeley, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0025-8987","authenticated-orcid":true,"given":"Teresa","family":"Head-Gordon","sequence":"additional","affiliation":[{"name":"Kenneth S. Pitzer Theory Center and Department of Chemistry","place":["Berkeley, United States"]},{"name":"University of California","place":["Berkeley, United States"]},{"name":"Department of Bioengineering","place":["Berkeley, United States"]},{"name":"University of California","place":["Berkeley, United States"]},{"name":"Department of Chemical and Biomolecular Engineering","place":["Berkeley, United States"]},{"name":"University of California","place":["Berkeley, United States"]}]}],"member":"316","published-online":{"date-parts":[[2025,10,28]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/d41586-021-00396-2"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/d41586-021-01571-1"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-020-0496-2"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1017\/ice.2021.63"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2020.127377"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-18709-w"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb3405"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1126\/science.abl4784"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c00117"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.3390\/v13020174"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/s41401-020-0483-6"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1126\/science.abf7945"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1126\/science.abg5827"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00509"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.1c00039"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acsptsci.2c00026"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2021.06.002"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.2c01359"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c01475"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c01146"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00598"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00634"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/s42003-023-05071-y"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1126\/science.abo7201"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1126\/scitranslmed.abq7360"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.ade8778"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2023.06.010"},{"key":"ref29\/cit29","unstructured":"Antiviral Drug Discovery (AViDD) Centers for Pathogens\nof Pandemic\nConcern | NIAID: National Institute of Allergy and Infectious Diseases\n                      , 2022. Available from: https:\/\/www.niaid.nih.gov\/research\/antiviral-drug-discovery-centers-pathogens-pandemic-concern."},{"key":"ref30\/cit30","unstructured":"MacDermott-Opeskin, H.; Scheen, J.; Wognum, C.; Horton, J. T.; West, D.; Payne, A. M.,A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.\n                      ChemRxiv\n                      , 2025. Available from: https:\/\/chemrxiv.org\/engage\/chemrxiv\/article-details\/6878bef4fc5f0acb52a813f5."},{"key":"ref31\/cit31","unstructured":"Polaris.\n                      Polaris\n                      . Available\nfrom: https:\/\/polarishub.io."},{"key":"ref32\/cit32","unstructured":"newpixcom.\n                      AI-driven Structure-enabled\nAntiviral\nPlatform (ASAP)\n                      . Available from: https:\/\/asapdiscovery.org\/."},{"key":"ref33\/cit33","unstructured":"OpenADMET.\n                      OpenADMET\n                      .\nAvailable from: https:\/\/openadmet.org\/."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.3390\/ijms20184331"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00203"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0897"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1261\/rna.1563609"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2019.12.011"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbac087"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-023-05571-y"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jm030580l"},{"key":"ref44\/cit44","unstructured":"Li, J.; Guan, X.; Zhang, O.; Sun, K.; Wang, Y.; Bagni, D.,Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction. ArXiv. 2024 May; p. arXiv:2308.09639v2."},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1101\/2024.07.17.603955"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1039\/D4DD00357H"},{"key":"ref47\/cit47","unstructured":"Yu, Y.; Lu, S.; Gao, Z.; Zheng, H.; Ke, G. Do deep learning models really outperform traditional approaches in molecular docking? arXiv preprint arXiv:230207134. 2023."},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-024-00792-z"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-024-07487-w"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","unstructured":"Wohlwend, J.; Corso, G.; Passaro, S.; Getz, N.; Reveiz, M.; Leidal, K.\n                      Boltz-1 Democratizing Biomolecular Interaction Modeling\n                      , 2024. Available from: http:\/\/biorxiv.org\/lookup\/doi\/10.1101\/2024.11.19.624167.","DOI":"10.1101\/2024.11.19.624167"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01504"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2014.10.011"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2018.02.038"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC04641H"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.77433"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2021.622898"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1038\/s44298-024-00028-2"},{"key":"ref60\/cit60","first-page":"226","volume-title":"Proceedings of the Second International Conference on Knowledge Discovery and Data Mining (KDD\u201996)","author":"Ester M.","year":"1996"},{"key":"ref61\/cit61","first-page":"8","author":"Landrum G.","year":"2013","journal-title":"Greg Landrum"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbad218"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/ct300418h"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20033"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10128"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.3c06662"},{"key":"ref70\/cit70","doi-asserted-by":"crossref","unstructured":"\u0160krinjar, P.; Eberhardt, J.; Tauriello, G.; Schwede, T.; Durairaj, J.\n                      Have protein-ligand cofolding methods moved beyond memorisation?\n                      , 2025. Available from: http:\/\/biorxiv.org\/lookup\/doi\/10.1101\/2025.02.03.636309.","DOI":"10.1101\/2025.02.03.636309"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01976","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01976","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,11,10]],"date-time":"2025-11-10T09:11:43Z","timestamp":1762765903000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c01976"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,28]]},"references-count":70,"journal-issue":{"issue":"21","published-print":{"date-parts":[[2025,11,10]]}},"alternative-id":["10.1021\/acs.jcim.5c01976"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c01976","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2025-fv3c3","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,10,28]]}}}