Title:Aqueous Drug Solubility: What Do We Measure, Calculate and QSPR Predict?
VOLUME: 19 ISSUE: 5
Author(s):Oleg A. Raevsky*, Veniamin Y. Grigorev, Daniel E. Polianczyk, Olga E. Raevskaja and John C. Dearden
Affiliation:Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Science, Chernogolovka, Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Science, Chernogolovka, Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Science, Chernogolovka, Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Science, Chernogolovka, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool
Keywords:Aqueous solubility, QSPR, molecular descriptors, methods and models, thermodynamic, ADMET.
Abstract: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.