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Predicting Mitochondrial Targeting by Small Molecule Xenobiotics Within Living Cells Using QSAR Models

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Mitochondrial Medicine

Part of the book series: Methods in Molecular Biology ((MIMB,volume 1265))

Abstract

Whether small molecule xenobiotics (biocides, drugs, probes, toxins) will target mitochondria in living cells can be predicted using an algorithm derived from QSAR modeling. Application of the algorithm requires the chemical structures of all ionic species of the xenobiotic compound in question to be defined, and for certain numerical structure parameters (AI, CBN, log P, pKa, and Z) to be obtained for all such species. How the chemical structures are specified, how the structure parameters are obtained or estimated, and how the algorithm is used are described in an explicit protocol.

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Acknowledgements

R.W.H. thanks Dr. R. Aitken, School of Life Sciences, College of Medical, Veterinary and Life Sciences, University of Glasgow, for providing facilities.

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Authors and Affiliations

  1. School of Life Sciences, College of Medical, Veterinary and Life Sciences, The University of Glasgow, University Avenue, Glasgow, G12 8QQ, Scotland, UK

    Richard W. Horobin

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  1. Richard W. Horobin
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Correspondence to Richard W. Horobin .

Editor information

Editors and Affiliations

  1. Midwestern University, Glendale, Arizona, USA

    Volkmar Weissig

  2. ISANH, Paris, France

    Marvin Edeas

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Horobin, R.W. (2015). Predicting Mitochondrial Targeting by Small Molecule Xenobiotics Within Living Cells Using QSAR Models. In: Weissig, V., Edeas, M. (eds) Mitochondrial Medicine. Methods in Molecular Biology, vol 1265. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-2288-8_2

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  • DOI: https://doi.org/10.1007/978-1-4939-2288-8_2

  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-2287-1

  • Online ISBN: 978-1-4939-2288-8

  • eBook Packages: Springer Protocols

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