{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T17:37:26Z","timestamp":1772127446631,"version":"3.50.1"},"reference-count":60,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2025,7,29]],"date-time":"2025-07-29T00:00:00Z","timestamp":1753747200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,7,29]],"date-time":"2025-07-29T00:00:00Z","timestamp":1753747200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,7,29]],"date-time":"2025-07-29T00:00:00Z","timestamp":1753747200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100004319","name":"Pfizer","doi-asserted-by":"publisher","award":["A132701"],"award-info":[{"award-number":["A132701"]}],"id":[{"id":"10.13039\/100004319","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,8,11]]},"DOI":"10.1021\/acs.jcim.5c00850","type":"journal-article","created":{"date-parts":[[2025,7,29]],"date-time":"2025-07-29T18:57:07Z","timestamp":1753815427000},"page":"7817-7826","source":"Crossref","is-referenced-by-count":0,"title":["Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0211-0396","authenticated-orcid":true,"given":"Laura","family":"Shub","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","place":["San Francisco, United States"]},{"name":"University of California, San Francisco","place":["San Francisco, United States"]},{"name":"Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","place":["San Francisco, United States"]},{"name":"University of California, San Francisco","place":["San Francisco, United States"]}]},{"given":"Magdalena","family":"Korczynska","sequence":"additional","affiliation":[{"name":"Medicine Design","place":["Cambridge, United States"]},{"name":"Pfizer Research & Development","place":["Cambridge, United States"]}]},{"given":"Duncan F.","family":"Muir","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","place":["San Francisco, United States"]},{"name":"University of California, San Francisco","place":["San Francisco, United States"]},{"name":"Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","place":["San Francisco, United States"]},{"name":"University of California, San Francisco","place":["San Francisco, United States"]}]},{"given":"Fang-Yu","family":"Lin","sequence":"additional","affiliation":[{"name":"Medicine Design","place":["Cambridge, United States"]},{"name":"Pfizer Research & Development","place":["Cambridge, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1616-1303","authenticated-orcid":true,"given":"Brendan W.","family":"Hall","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","place":["San Francisco, United States"]},{"name":"University of California, San Francisco","place":["San Francisco, United States"]},{"name":"Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","place":["San Francisco, United States"]},{"name":"University of California, San Francisco","place":["San Francisco, United States"]}]},{"given":"Alan M.","family":"Mathiowetz","sequence":"additional","affiliation":[{"name":"Medicine Design","place":["Cambridge, United States"]},{"name":"Pfizer Research & Development","place":["Cambridge, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1240-2192","authenticated-orcid":true,"given":"Michael J.","family":"Keiser","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Institute for Neurodegenerative Diseases","place":["San Francisco, United States"]},{"name":"University of California, San Francisco","place":["San Francisco, United States"]},{"name":"Department of Bioengineering and Therapeutic Sciences, Bakar Health Sciences Institute; Kavli Institute for Fundamental Neuroscience","place":["San Francisco, United States"]},{"name":"University of California, San Francisco","place":["San Francisco, United States"]}]}],"member":"316","published-online":{"date-parts":[[2025,7,29]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1007\/978-981-15-5534-3_6","volume-title":"Drug Discovery and Development: From Targets and Molecules to Medicines","author":"Bharatam P. V.","year":"2021"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1007\/978-1-4939-7201-2_18","volume-title":"Proteomics for Drug Discovery: Methods and Protocols","author":"Kontoyianni M.","year":"2017"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.2174\/1568026614666140929124445"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0075992"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b02008"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiolchem.2018.02.008"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2020.00343"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c02227"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.2c05826"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.4c01632"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0240450"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00013"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acsbiomedchemau.3c00046"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-025-01428-y"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.4155\/fmc.12.18"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-0917-9"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c02120"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/pro.4712"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2023.04.010"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-022-05258-z"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c02031"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2212931120"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/s41589-024-01797-w"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1126\/science.abn7065"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-04175-x"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2004.08.004"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ci300415d"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1038\/s41589-022-01234-w"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-42242-1"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.8b00359"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1145\/3472291"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1007\/s10462-022-10246-w"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00810"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1039\/d0sc06805e"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.ailsci.2022.100050"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00695"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"ref39\/cit39","unstructured":"RDKit\n                      , https:\/\/www.rdkit.org\/. (Retrieved April 22, 2024)."},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty757"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01073"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref43\/cit43","unstructured":"Scalia, G.; Grambow, C. A.; Pernici, B.; Li, Y.P.; Green, W. H. Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction. 2019, arXiv:1910.03127. arXiv.org e-Printarchive. http:\/\/arxiv.org\/abs\/1910.03127."},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00502"},{"key":"ref45\/cit45","unstructured":"Lakshminarayanan, B.; Pritzel, A.; Blundell, C. Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles. 2017, arXiv:1612.01474. arXiv.org e-Printarchive. http:\/\/arxiv.org\/abs\/1612.01474."},{"key":"ref46\/cit46","unstructured":"Gal, Y.; Ghahramani, Z. In\n                      Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning\n                      ;\n                      Proceedings of The 33rd International Conference on Machine Learning\n                      ; PMLR, 2016; pp 1050\u20131059."},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00499"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00597"},{"key":"ref49\/cit49","doi-asserted-by":"crossref","unstructured":"Settles, B.; Craven, M. In\n                      An Analysis of Active Learning Strategies for Sequence Labeling Tasks\n                      , Proceedings of the Conference on Empirical Methods in Natural Language Processing\u2500EMNLP \u201908; ACM, 2008; pp 1070\u20131079.","DOI":"10.3115\/1613715.1613855"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1007\/s10618-016-0460-3"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01052"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/j.ailsci.2022.100050"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jm201725v"},{"key":"ref54\/cit54","doi-asserted-by":"crossref","unstructured":"Hall, B. W.; Tummino, T. A.; Tang, K.; Irwin, J. J.; Shoichet, B. K. A database for large-scale docking and experimental results\n                      bioRxiv\n                      2025.","DOI":"10.1101\/2025.02.25.639879"},{"key":"ref55\/cit55","unstructured":"Paszke, A.; Gross, S.; Massa, F.; Lerer, A.; Bradbury, J.; Chanan, G.; Killeen, T.; Lin, Z.; Gimelshein, N.; Antiga, L.; Desmaison, A.; K\u00f6pf, A.; Yang, E.; DeVito, Z.; Raison, M.; Tejani, A.; Chilamkurthy, S.; Steiner, B.; Fang, L.; Chintala, S. PyTorch: An Imperative Style, High-Performance Deep Learning Library. 2019, arXiv:1912.01703. arXiv.org e-Printarchive. http:\/\/arxiv.org\/abs\/1912.01703."},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu829"},{"key":"ref57\/cit57","unstructured":"celery\/celery:\nDistributed Task Queue (development branch). https:\/\/github.com\/celery\/celery. (Retrieved April 22, 2024)."},{"key":"ref58\/cit58","unstructured":"Redis\/redis.\n                      Redis\n                      , 2024. https:\/\/github.com\/redis\/redis. (Original work published 2009)."},{"key":"ref59\/cit59","unstructured":"Kurtzer, G. M.; cclerget; Bauer, M.; Kaneshiro, I.; Trudgian, D.; Godlove, D.\n                      hpcng\/singularity: Singularity 3.7.3 (Version v3.7.3)\n                      , Zenodo 2021."},{"key":"ref60\/cit60","unstructured":"Apptainer\/singularity:\nSingularity has been renamed to Apptainer as part of us moving the\nproject to the Linux Foundation. This repo has been persisted as a\nsnapshot right before the changes. 2024, https:\/\/github.com\/apptainer\/singularity. (Retrieved May 22, 2024)."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00850","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00850","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,8,11]],"date-time":"2025-08-11T08:12:01Z","timestamp":1754899921000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c00850"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,7,29]]},"references-count":60,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2025,8,11]]}},"alternative-id":["10.1021\/acs.jcim.5c00850"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c00850","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2024-7p4ws","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,7,29]]}}}