{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,29]],"date-time":"2026-04-29T16:26:51Z","timestamp":1777480011543,"version":"3.51.4"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2024,4,30]],"date-time":"2024-04-30T00:00:00Z","timestamp":1714435200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,5,13]]},"DOI":"10.1021\/acs.jcim.4c00127","type":"journal-article","created":{"date-parts":[[2024,4,30]],"date-time":"2024-04-30T11:31:42Z","timestamp":1714476702000},"page":"3670-3688","source":"Crossref","is-referenced-by-count":13,"title":["Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features"],"prefix":"10.1021","volume":"64","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-9021-3999","authenticated-orcid":true,"given":"Moritz","family":"Walter","sequence":"first","affiliation":[{"name":"Information School, University of Sheffield, The Wave, 2 Whitham Road, Sheffield S10 2AH, U.K."}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1782-0921","authenticated-orcid":true,"given":"Samuel J.","family":"Webb","sequence":"additional","affiliation":[{"name":"Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds LS11 5PY, U.K."}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8403-3111","authenticated-orcid":true,"given":"Valerie J.","family":"Gillet","sequence":"additional","affiliation":[{"name":"Information School, University of Sheffield, The Wave, 2 Whitham Road, Sheffield S10 2AH, U.K."}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2024,4,30]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/jm4004285"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/ci980033m"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3838(200110)20:3<;227::aid-qsar227>3.0.co;2-y"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ci034160g"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00591"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ci500747n"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00423-w"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1039\/D2DD00099G"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biodatasci-122120-124216"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01294"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbac211"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrestox.3c00032"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.3389\/fenvs.2015.00080"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/nature14539"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1109\/ACCESS.2019.2949286"},{"key":"ref16\/cit16","unstructured":"ICH.  ICH M7 Guideline. Assessment and Control of DNA Reactive\n(Mutagenic) Impurities in Pharmaceuticals to Limit Potential Carcinogenic\nRisk, 2017. https:\/\/database.ich.org\/sites\/default\/files\/M7_R1_Guideline.pdf (accessed March 3, 2024)."},{"key":"ref17\/cit17","unstructured":"OECD. (Q)SAR Assessment Framework. Guidance for the Regulatory\nAssessment\nof (Quantitative) Structure Activity Relationship Models, Predictions,\nand Results Based on Multiple Predictions), 2023. https:\/\/www.oecd.org\/chemicalsafety\/risk-assessment\/qsar-assessment-framework.pdf (accessed March 3, 2024)."},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00274"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-020-00236-4"},{"key":"ref20\/cit20","first-page":"3319","volume-title":"Proceedings of the 34th International Conference on Machine Learning","volume":"70","author":"Sundararajan M.","year":"2017"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","unstructured":"Ribeiro, M. T.; Singh, S.; Guestrin, C. Model-Agnostic Interpretability of Machine Learning arXiv:160605386v1 2016. 10.48550\/arxiv.1606.05386.","DOI":"10.48550\/arxiv.1606.05386"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00314-0"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201300029"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-5-43"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01208"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00685"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1145\/2001269.2001295"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","unstructured":"Olah, C.; Mordvintsev, A.; Schubert, L. Feature Visualization; Distill, 2017.","DOI":"10.23915\/distill.00007"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1007\/978-3-030-28954-6_4","volume-title":"Explainable AI: Interpreting, Explaining and Visualizing Deep Learning","volume":"11700","author":"Nguyen A.","year":"2019"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.48550\/arxiv.1312.6199"},{"key":"ref31\/cit31","unstructured":"Erhan, D.; Bengio, Y.; Courville, A.; Vincent, P. Visualizing Higher-Layer Features of a Deep Network; Technical Report1341, 2009; pp 1\u201313."},{"key":"ref32\/cit32","unstructured":"Nguyen, A.; Dosovitskiy, A.; Yosinski, J.; Brox, T.; Clune, J. Synthesizing the Preferred Inputs for Neurons in Neural Networks via Deep Generator Networks. In  Advances in Neural Information Processing Systems, 2016; Vol. 29."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"331","DOI":"10.1007\/978-3-030-28954-6_18","volume-title":"Explainable AI: Interpreting, Explaining and Visualizing Deep Learning","author":"Preuer K.","year":"2019"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jm040835a"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ci300245q"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/ci900161g"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ci5001828"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1093\/mutage\/get016"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.fct.2016.08.024"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.mrgentox.2005.02.004"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/em.20485"},{"key":"ref42\/cit42","unstructured":"Swain, M. CIRpy. https:\/\/github.com\/mcs07\/CIRpy (accessed September 30, 2022)."},{"key":"ref43\/cit43","unstructured":"RDKit: Open-Source Cheminformatics. http:\/\/www.rdkit.org (accessed\nMay 25, 2021)."},{"key":"ref44\/cit44","unstructured":"Swain, M. MolVS. https:\/\/github.com\/mcs07\/MolVS (accessed May 25, 2021)."},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0068-4"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1080\/15376510701857320"},{"key":"ref47\/cit47","first-page":"8024","volume-title":"Advances in Neural Information Processing Systems","volume":"32","author":"Paszke A.","year":"2019"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1007\/978-94-009-7798-3_15","volume-title":"Ordered Sets","author":"Wille R.","year":"1982"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00198"},{"key":"ref50\/cit50","unstructured":"Bank, S. Formal Concept Analysis with Python. https:\/\/pypi.org\/project\/concepts\/ (accessed November 18, 2023)."},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-6-21"},{"key":"ref52\/cit52","doi-asserted-by":"crossref","unstructured":"Olah, C.; Satyanarayan, A.; Johnson, I.; Carter, S.; Schubert, L.; Ye, K.; Mordvintsev, A. The Building Blocks of Interpretability; Distill, 2018.","DOI":"10.23915\/distill.00010"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.48550\/arxiv.1711.06104"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.48550\/arxiv.2009.07896"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01263"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1820657116"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1016\/j.yrtph.2023.105486"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1080\/1062936X.2023.2284902"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1186\/s41021-022-00238-1"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0325-4"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrestox.6b00135"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC02664A"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00323"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-021-00519-x"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.21468\/SciPostChem.2.1.002"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1016\/j.comtox.2018.12.003"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-08987-4"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01344"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00127","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00127","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,5,13]],"date-time":"2024-05-13T09:19:34Z","timestamp":1715591974000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c00127"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,4,30]]},"references-count":68,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2024,5,13]]}},"alternative-id":["10.1021\/acs.jcim.4c00127"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c00127","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,4,30]]}}}