Titel
Using Machine Learning Methods and Structural Alerts for Prediction of Mitochondrial Toxicity
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Abstract
Over the last few years more and more organ and idiosyncratic toxicities were linked to mitochondrial toxicity. Despite well-established assays, such as the seahorse and Glucose/Galactose assay, an in silico approach to mitochondrial toxicity is still feasible, particularly when it comes to the assessment of large compound libraries. Therefore, in silico approaches could be very beneficial to indicate hazards early in the drug development pipeline. By combining multiple endpoints, we derived the largest so far published dataset on mitochondrial toxicity. A thorough data analysis shows that molecules causing mitochondrial toxicity can be distinguished by physicochemical properties. Finally, the combination of machine learning and structural alerts highlights the suitability for in silico risk assessment of mitochondrial toxicity.
Stichwort
ToxicologyStructure-activity relationshipsmachine learningmitochondrial toxicitystructural alerts
Objekt-Typ
Sprache
Englisch [eng]
Persistent identifier
Erschienen in
Titel
Molecular Informatics
Band
39
Ausgabe
5
ISSN
1868-1743
Erscheinungsdatum
2020
Publication
Wiley
Projekt
Kod / Identifikator
H2020 - 681002
Projekt
Kod / Identifikator
W1232
Erscheinungsdatum
2020
Zugänglichkeit
Rechteangabe
© 2020 The Authors

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