Structure and Reactivity Group

Centro de Química e Bioquímica
Departamento de Química e Bioquímica

The major long term goal of the Structure and Reactivity group (SRG) is the development of rigorous and well-validated quantitative structure-property/activity relationships (QSPR/QSAR) to interpret and predict biological and physicochemical phenomena, as well as to assist in the design, synthesis and assessment of new molecules.

The group’s expertise in structural characterization of either newly synthesized molecules (designed on the basis of various QSAR methodologies) or of isolated compounds from natural sources (e.g., marine invertebrates from Portuguese exclusive waters), has also been focused on  the evaluation of antimicrobial activities, in particular antitubercular activities against wild and resistant strains, or on the identification of new leads to target cancer and CNS disorders (e.g., IDO, beta-amyloid and TAU proteins), within the scope of several collaborations.

Also central to the group’s work is the structural and physicochemical characterization of conventional and/or non-conventional solvents and their mixtures, for solvent tuning in dynamic and equilibrium processes, in view of greener future applications in synthetic, separation and/or CO₂ capture processes.

SRG integrates researchers with diverse backgrounds and skills ranging from Physical to Organic Chemistry. It has a consolidated know-how in spectroscopic characterization, in the study of solute and solvent effects and in the accurate evaluation of kinetic, thermodynamic, interfacial and solvatochromic properties, as well as in the use of statistical and machine learning techniques such as Multiple Linear Regressions (MLR) and Neural Networks (NN).