Horobin, R. W. (2015) Predicting mitochondrial targeting by small molecule xenobiotics with living cells using QSAR models. In: Weissig, V. and Edeas, M. (eds.) Mitochondral Medicine. Vol. II, Manipulating Mitochondral Function. Series: Methods in molecular biology (1265). Humana Press: New York, pp. 13-23. ISBN 9781493922871 (doi: 10.1007/978-1-4939-2288-8_2)
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Publisher's URL: http://www.springer.com/gb/book/9781493922871
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.
| Item Type: | Book Sections (Other) |
|---|---|
| Status: | Published |
| Glasgow Author(s) Enlighten ID: | Horobin, Dr Richard |
| Authors: | Horobin, R. W. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Research Group: | Chemical Biology and Medicinal Chemistry |
| Publisher: | Humana Press |
| ISBN: | 9781493922871 |
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