Horobin Richard W
School of Life Sciences, College of Medical, Veterinary and Life Sciences, The University of Glasgow, University Avenue, Glasgow, G12 8QQ, Scotland, UK,
Methods Mol Biol. 2015;1265:13-23. doi: 10.1007/978-1-4939-2288-8_2.
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.
小分子外源性物质（杀菌剂、药物、探针、毒素）是否会靶向活细胞中的线粒体，可以使用源自定量构效关系（QSAR）建模的算法进行预测。该算法的应用需要确定所讨论的外源性化合物所有离子形式的化学结构，并为所有这些形式获得特定的数值结构参数（AI、CBN、log P、pKa和Z）。一份明确的方案中描述了如何指定化学结构、如何获得或估计结构参数以及如何使用该算法。
