Abstract: Intrinsic aqueous solubility is a foundation property for understanding chemical, technological, pharmaceutical, and environmental behavior of drug substances. Despite years of solubility research, molecular structure-based prediction of the intrinsic aqueous solubility of drug substances is still under active investigation. This paper describes the authors’ ...

Abstract: Ionic liquids (ILs) are known for their unique characteristics as solvents and electrolytes. Therefore new ILs are being developed and adapted as innovative chemical environments for different applications where their properties need to be understood on a molecular level. Computational data driven methods provide means for understanding of properties at molecular ...