{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T23:58:21Z","timestamp":1775087901775,"version":"3.50.1"},"reference-count":58,"publisher":"Oxford University Press (OUP)","issue":"5","license":[{"start":{"date-parts":[[2022,8,23]],"date-time":"2022-08-23T00:00:00Z","timestamp":1661212800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"name":"Joe White Bequest Fellowship"},{"name":"National Health and Medical Research Council of Australia","award":["GNT1174405"],"award-info":[{"award-number":["GNT1174405"]}]},{"name":"Victorian Government\u2019s Operational Infrastructure Support Program"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2022,9,20]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Drug discovery is a lengthy, costly and high-risk endeavour that is further convoluted by high attrition rates in later development stages. Toxicity has been one of the main causes of failure during clinical trials, increasing drug development time and costs. To facilitate early identification and optimisation of toxicity profiles, several computational tools emerged aiming at improving success rates by timely pre-screening drug candidates. Despite these efforts, there is an increasing demand for platforms capable of assessing both environmental as well as human-based toxicity properties at large scale. Here, we present toxCSM, a comprehensive computational platform for the study and optimisation of toxicity profiles of small molecules. toxCSM leverages on the well-established concepts of graph-based signatures, molecular descriptors and similarity scores to develop 36 models for predicting a range of toxicity properties, which can assist in developing safer drugs and agrochemicals. toxCSM achieved an Area Under the Receiver Operating Characteristic (ROC) Curve (AUC) of up to 0.99 and Pearson\u2019s correlation coefficients of up to 0.94 on 10-fold cross-validation, with comparable performance on blind test sets, outperforming all alternative methods. toxCSM is freely available as a user-friendly web server and API at http:\/\/biosig.lab.uq.edu.au\/toxcsm.<\/jats:p>","DOI":"10.1093\/bib\/bbac337","type":"journal-article","created":{"date-parts":[[2022,8,23]],"date-time":"2022-08-23T23:28:19Z","timestamp":1661297299000},"source":"Crossref","is-referenced-by-count":42,"title":["toxCSM: comprehensive prediction of small molecule toxicity profiles"],"prefix":"10.1093","volume":"23","author":[{"given":"Alex G C","family":"de S\u00e1","sequence":"first","affiliation":[{"name":"School of Chemistry and Molecular Biosciences, University of Queensland , Brisbane City, Queensland, 4072, Australia"},{"name":"Systems and Computational Biology, Bio21 Institute, University of Melbourne , Parkville, Victoria, 3052, Australia"},{"name":"Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute , Melbourne, Victoria, 3004, Australia"},{"name":"Baker Department of Cardiometabolic Health, University of Melbourne , Parkville, Victoria, 3010, Australia"}]},{"given":"Yangyang","family":"Long","sequence":"additional","affiliation":[{"name":"Systems and Computational Biology, Bio21 Institute, University of Melbourne , Parkville, Victoria, 3052, Australia"},{"name":"Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute , Melbourne, Victoria, 3004, Australia"},{"name":"School of Computing and Information Systems, University of Melbourne , Parkville, Victoria, 3052, Australia"}]},{"given":"Stephanie","family":"Portelli","sequence":"additional","affiliation":[{"name":"School of Chemistry and Molecular Biosciences, University of Queensland , Brisbane City, Queensland, 4072, Australia"},{"name":"Systems and Computational Biology, Bio21 Institute, University of Melbourne , Parkville, Victoria, 3052, Australia"},{"name":"Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute , Melbourne, Victoria, 3004, Australia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3004-2119","authenticated-orcid":false,"given":"Douglas E V","family":"Pires","sequence":"additional","affiliation":[{"name":"Systems and Computational Biology, Bio21 Institute, University of Melbourne , Parkville, Victoria, 3052, Australia"},{"name":"Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute , Melbourne, Victoria, 3004, Australia"},{"name":"School of Computing and Information Systems, University of Melbourne , Parkville, Victoria, 3052, Australia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2948-2413","authenticated-orcid":false,"given":"David B","family":"Ascher","sequence":"additional","affiliation":[{"name":"School of Chemistry and Molecular Biosciences, University of Queensland , Brisbane City, Queensland, 4072, Australia"},{"name":"Systems and Computational Biology, Bio21 Institute, University of Melbourne , Parkville, Victoria, 3052, Australia"},{"name":"Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute , Melbourne, Victoria, 3004, Australia"},{"name":"Baker Department of Cardiometabolic Health, University of Melbourne , Parkville, Victoria, 3010, 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