Intrinsic Aqueous Solubility: Mechanistically Transparent Data-Driven Modeling of Drug Substances.

ABSTRACT: Intrinsic aqueous solubility is a foundational property for understanding the 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' systematic data-driven modelling in which two fit-for-purpose training data sets for intrinsic aqueous solubility were collected and curated, and three quantitative structure-property relationships were derived to make predictions for the most recent solubility challenge. All three models perform well individually, while being mechanistically transparent and easy to understand. Molecular descriptors involved in the models are rel

SUBMITTER: Oja M 

PROVIDER: S-EPMC9611068 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature