{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,28]],"date-time":"2026-01-28T04:24:02Z","timestamp":1769574242618,"version":"3.49.0"},"reference-count":78,"publisher":"American Chemical Society (ACS)","issue":"22","license":[{"start":{"date-parts":[[2024,11,11]],"date-time":"2024-11-11T00:00:00Z","timestamp":1731283200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,11,11]],"date-time":"2024-11-11T00:00:00Z","timestamp":1731283200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,11,11]],"date-time":"2024-11-11T00:00:00Z","timestamp":1731283200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient?fico y Tecnol?gico","doi-asserted-by":"publisher","award":["1231018"],"award-info":[{"award-number":["1231018"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020884","name":"Agencia Nacional de Investigaci?n y Desarrollo","doi-asserted-by":"publisher","award":["21221699"],"award-info":[{"award-number":["21221699"]}],"id":[{"id":"10.13039\/501100020884","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,11,25]]},"DOI":"10.1021\/acs.jcim.4c01246","type":"journal-article","created":{"date-parts":[[2024,11,11]],"date-time":"2024-11-11T15:38:16Z","timestamp":1731339496000},"page":"8510-8520","source":"Crossref","is-referenced-by-count":7,"title":["Synergizing Machine Learning, Conceptual Density Functional Theory, and Biochemistry: No-Code Explainable Predictive Models for Mutagenicity in Aromatic Amines"],"prefix":"10.1021","volume":"64","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6551-3630","authenticated-orcid":true,"given":"Andr\u00e9s Halabi","family":"Diaz","sequence":"first","affiliation":[{"name":"Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas, Universidad Andr\u00e9s Bello, Avenida Republica 275, Santiago 8370146, Chile"},{"name":"Departamento de Investigaci\u00f3n y Desarrollo, Good Global Research and Science (GGRS), Avenida Ram\u00f3n Picarte 780, Valdivia 5090000, Chile"},{"name":"Departamento de I+D+i, CatchPredict SpA, Avenida Ram\u00f3n Picarte 780, Valdivia 5090000, Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mario","family":"Duque-Nore\u00f1a","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas, Universidad Andr\u00e9s Bello, Avenida Republica 275, Santiago 8370146, Chile"},{"name":"Centro de Quimica Te\u00f3rica y Computacional (CQT&C). Departamento de Ciencias Quimicas. Facultad de Ciencias Exactas, Universidad Andres Bello, Avenida Republica 275, Santiago 8370146, Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Elizabeth","family":"Rinc\u00f3n","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias, Instituto de Ciencias Qu\u00edmicas, Universidad Austral de Chile, Independencia 631, Valdivia 5090000, Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9200-9859","authenticated-orcid":true,"given":"Eduardo","family":"Chamorro","sequence":"additional","affiliation":[{"name":"Departamento de Investigaci\u00f3n y Desarrollo, ConsultoresAcademicos SpA, Santiago 1137, Santiago 8340457, Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2024,11,11]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2019.10.024"},{"key":"ref2\/cit2","unstructured":"World Health Organization Cancer; https:\/\/www.who.int\/news-room\/fact-sheets\/detail\/cancer (accessed 2024\u201302\u201326)."},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.3322\/caac.21660"},{"key":"ref4\/cit4","unstructured":"National Cancer Institute What is cancer; https:\/\/www.cancer.gov\/about-cancer\/understanding\/what-is-cancer (accessed 2024\u201302\u201326)."},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-801663-3.00006-6"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1093\/mutage\/geh025"},{"key":"ref7\/cit7","volume-title":"The Cell: A Molecular Approach","author":"Cooper G. M.","year":"2000","edition":"2"},{"key":"ref8\/cit8","unstructured":"Western Oregon University CH450 andCH451: Biochemistry - Defining Life\nat the Molecular Level; https:\/\/wou.edu\/chemistry\/courses\/online-chemistry-textbooks\/ch450-and-ch451-biochemistry-defining-life-at-the-molecular-level\/chapter-12-dna-damage-repair-and-mutations\/ (accessed 2024\u201302\u201326)."},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/em.22087"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.3390\/ijms12085098"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/1097-0142(19810301)47:5+<1055::AID-CNCR2820471302>3.0.CO;2-3"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/1097-0142(19810515)47:10<2327::AID-CNCR2820471003>3.0.CO;2-Z"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/S1382-6689(02)00004-2"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/s003450100211"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.4172\/2157-7110.1000120"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chas.3c00073"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(19)67954-8"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pa.19.040179.001021"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1093\/carcin\/14.8.1633"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.tiv.2019.03.017"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/tx700306c"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.89.17.8278"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.70.3.782"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.70.8.2281"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.72.12.5135"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1111\/j.1749-6632.1947.tb30936.x"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.mrgentox.2019.05.007"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ci900161g"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2019.112013"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.2174\/156802610790232260"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-023-00832-0"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01422"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.17485\/ijst\/2016\/v9i8\/87901"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.tiv.2022.105347"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25168"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2024.114782"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1080\/1062936X.2023.2284902"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-323-91172-6.00001-7"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2022.1040838"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0282924"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2023.114211"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-020-2546-7"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/bs.apcsb.2018.04.001"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.140.A1133"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00803"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00118"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP00184E"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b02011"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.3390\/molecules27238567"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/j.diamond.2023.110057"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP00502A"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01176"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00471"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.1327265"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2006.09.072"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/S0031-8914(34)90011-2"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/jp063669m"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.18.7165"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/poc.4503"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.0c00697"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ja983494x"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/jp011767w"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.2072907"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1002\/qua.21021"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pc.46.100195.003413"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/jp065459f"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2008.11.009"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.49.1691"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2024.112346"},{"key":"ref70\/cit70","unstructured":"Iambic-Envision Entos webapp; https:\/\/envision.entos.ai\/ (accessed 2024\u201302\u201328)."},{"key":"ref71\/cit71","unstructured":"Iambic-Envision Iambic-Envision: Interactive Chemistry; https:\/\/www.iambic-envision.com\/ (accessed 2024\u201302\u201328)."},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2022.2126865"},{"key":"ref73\/cit73","volume-title":"Data Mining: Practical Machine Learning Tools and Techniques","author":"Witten I. H.","year":"2017"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1038\/s43586-022-00184-w"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1088\/1742-6596\/1918\/4\/042153"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1016\/j.patrec.2004.08.015"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.2174\/1389557033487999"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2016.06.013"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c01246","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c01246","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,11,25]],"date-time":"2024-11-25T09:11:10Z","timestamp":1732525870000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c01246"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11,11]]},"references-count":78,"journal-issue":{"issue":"22","published-print":{"date-parts":[[2024,11,25]]}},"alternative-id":["10.1021\/acs.jcim.4c01246"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c01246","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,11,11]]}}}