The development of an in silico profiler for mitochondrial toxicity

Nelms, Mark, Mellor, Claire orcid iconORCID: 0000-0002-7647-2085, Mark, Cronin, Judith, Madden and Steve, Enoch (2015) The development of an in silico profiler for mitochondrial toxicity. Chemical Research in Toxicology, 28 (10). pp. 1891-1902. ISSN 0893-228X

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This study outlines the analysis of mitochondrial toxicity for a variety of pharmaceutical drugs extracted from Zhang et al. These chemicals were grouped into categories based upon structural similarity. Subsequently, mechanistic analysis was undertaken for each category to identify the Molecular Initiating Event driving mitochondrial toxicity. The mechanistic information elucidated during the analysis enabled mechanism-based structural alerts to be developed and combined together to form an in silico profiler. This profiler is envisaged to be used to develop chemical categories based upon similar mechanisms as part of the Adverse Outcome Pathway paradigm. Additionally, the profiler could be utilised in screening large dataset in order to identify chemicals with the potential to induce mitochondrial toxicity.

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