{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,6]],"date-time":"2026-03-06T07:06:24Z","timestamp":1772780784069,"version":"3.50.1"},"reference-count":8,"publisher":"Oxford University Press (OUP)","issue":"14","license":[{"start":{"date-parts":[[2018,3,7]],"date-time":"2018-03-07T00:00:00Z","timestamp":1520380800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/about_us\/legal\/notices"}],"funder":[{"name":"National Key Research and Development Plan","award":["2016YFA0501700"],"award-info":[{"award-number":["2016YFA0501700"]}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21003048"],"award-info":[{"award-number":["21003048"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21433004"],"award-info":[{"award-number":["21433004"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007219","name":"Shanghai Natural Science Foundation","doi-asserted-by":"publisher","award":["14ZR1411900"],"award-info":[{"award-number":["14ZR1411900"]}],"id":[{"id":"10.13039\/100007219","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004543","name":"China Scholarship Council","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004543","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2018,7,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Summary<\/jats:title>\n                  <jats:p>In this work, we present eMolTox, a web server for the prediction of potential toxicity associated with a given molecule. A total of 174 toxicology-related in vitro\/vivo experimental datasets were used for model construction and Mondrian conformal prediction was used to estimate the confidence of the resulting predictions. Toxic substructure analysis is also implemented in eMolTox. eMolTox predicts and displays a wealth of information of potential molecular toxicities for safety analysis in drug development.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and implementation<\/jats:title>\n                  <jats:p>The eMolTox Server is freely available for use on the web at http:\/\/xundrug.cn\/moltox.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Supplementary information<\/jats:title>\n                  <jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p>\n               <\/jats:sec>","DOI":"10.1093\/bioinformatics\/bty135","type":"journal-article","created":{"date-parts":[[2018,3,6]],"date-time":"2018-03-06T20:11:00Z","timestamp":1520367060000},"page":"2508-2509","source":"Crossref","is-referenced-by-count":60,"title":["eMolTox: prediction of molecular toxicity with confidence"],"prefix":"10.1093","volume":"34","author":[{"given":"Changge","family":"Ji","sequence":"first","affiliation":[{"name":"Shanghai Engineering Research Center for Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China"},{"name":"Department of Chemistry, Center for Molecular Informatics, Cambridge, UK"}]},{"given":"Fredrik","family":"Svensson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Center for Molecular Informatics, Cambridge, UK"},{"name":"IOTA Pharmaceuticals, St John\u2019s Innovation Centre, Cambridge, UK"}]},{"given":"Azedine","family":"Zoufir","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Center for Molecular Informatics, Cambridge, UK"}]},{"given":"Andreas","family":"Bender","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Center for Molecular Informatics, Cambridge, UK"}]}],"member":"286","published-online":{"date-parts":[[2018,3,7]]},"reference":[{"key":"2023012713011982700_bty135-B1","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1021\/acs.chemrestox.5b00407","article-title":"Toxicology strategies for drug discovery: present and future","volume":"29","author":"Blomme","year":"2016","journal-title":"Chem. 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A transparent and flexible alternative to applicability domain determination","volume":"54","author":"Norinder","year":"2014","journal-title":"J. Chem. Inform. Model"},{"key":"2023012713011982700_bty135-B7","first-page":"2825","article-title":"Scikit-learn: machine learning in Python","volume":"12","author":"Pedregosa","year":"2011","journal-title":"J. Mach. Learn. Res"},{"key":"2023012713011982700_bty135-B8","first-page":"371","article-title":"A tutorial on conformal prediction","volume":"9","author":"Shafer","year":"2008","journal-title":"J. Mach. Learn. Res"}],"container-title":["Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/34\/14\/2508\/48917314\/bioinformatics_34_14_2508.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/34\/14\/2508\/48917314\/bioinformatics_34_14_2508.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,1,27]],"date-time":"2023-01-27T13:51:58Z","timestamp":1674827518000},"score":1,"resource":{"primary":{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article\/34\/14\/2508\/4924213"}},"subtitle":[],"editor":[{"given":"Alfonso","family":"Valencia","sequence":"additional","affiliation":[]}],"short-title":[],"issued":{"date-parts":[[2018,3,7]]},"references-count":8,"journal-issue":{"issue":"14","published-print":{"date-parts":[[2018,7,15]]}},"URL":"https:\/\/doi.org\/10.1093\/bioinformatics\/bty135","relation":{},"ISSN":["1367-4803","1367-4811"],"issn-type":[{"value":"1367-4803","type":"print"},{"value":"1367-4811","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2018,7,15]]},"published":{"date-parts":[[2018,3,7]]}}}