水相药物溶解度：我们测量、计算和 QSPR 预测什么？
Aqueous Drug Solubility: What Do We Measure, Calculate and QSPR Predict?
机构信息
Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Science, Chernogolovka, Russian Federation.
School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, United Kingdom.
出版信息
Mini Rev Med Chem. 2019;19(5):362-372. doi: 10.2174/1389557518666180727164417.
Detailed critical analysis of publications devoted to QSPR of aqueous solubility is presented in the review with discussion of four types of aqueous solubility (three different thermodynamic solubilities with unknown solute structure, intrinsic solubility, solubility in physiological media at pH=7.4 and kinetic solubility), variety of molecular descriptors (from topological to quantum chemical), traditional statistical and machine learning methods as well as original QSPR models.
本文对涉及 QSPR 水溶解度的出版物进行了详细的批判性分析，并讨论了四种类型的水溶解度（三种不同热力学溶解度，溶质结构未知、内在溶解度、生理介质 pH=7.4 下的溶解度和动力学溶解度）、各种分子描述符（从拓扑学到量子化学）、传统统计和机器学习方法以及原始的 QSPR 模型。
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