title: Predicting mitochondrial targeting by small molecule xenobiotics within living cells using QSAR models.
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.
authors: School of Life Sciences, College of Medical, Veterinary and Life Sciences, The University of Glasgow, University Avenue, Glasgow, G12 8QQ, Scotland, UK, Richard.Horobin@glasgow.ac.uk.
authors: Richard W
authors: RW
authors: Horobin
mesh_terms: D003661:Decision Support Techniques; D057927:Hydrophobic and Hydrophilic Interactions; D007700:Kinetics; D008928:Mitochondria / Q000187:drug effects / Q000378:metabolism*; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D015262:Xenobiotics / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D015262:Xenobiotics