Our work focuses on the development and application of computational tools for estimating key physicochemical properties in molecules of pharmacological, toxicological and environmental relevance. We concentrate on three fundamental parameters in rational drug design: lipophilicity, a determinant of the absorption and distribution of bioactive compounds, protonation (pKa), which is essential to understand interactions with the biological environment and bioavailability, and permeability, a critical factor for transport across cellular membranes.

Through molecular simulations, quantum mechanics and advanced predictive models, we aim to contribute to the more efficient design of drug candidates, aligned with current trends in medicinal chemistry and computer-aided drug discovery.