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The development of an in silico profiler for mitochondrial toxicity

Enoch, SJ (2015) The development of an in silico profiler for mitochondrial toxicity. Chemical Research in Toxicology. ISSN 1520-5010

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Abstract

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

Item Type: Article
Uncontrolled Keywords: 0302 Inorganic Chemistry, 0304 Medicinal And Biomolecular Chemistry, 0305 Organic Chemistry
Subjects: Q Science > QD Chemistry
R Medicine > RM Therapeutics. Pharmacology
Divisions: Pharmacy & Biomolecular Sciences
Publisher: American Chemical Society
Date Deposited: 22 Sep 2015 08:26
Last Modified: 15 Sep 2016 23:50
DOI or Identification number: 10.1021/acs.chemrestox.5b00275
URI: http://researchonline.ljmu.ac.uk/id/eprint/2053

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