Laboratory of Computer-Aided Drug Design and Discovery - CADDD

Head of the Laboratory: Prof. Fabrizio Manetti

Members of the Computer-Aided Drug Design and Discovery Laboratory focus on the application of molecular modeling techniques based on the principles of quantum chemistry and molecular mechanics. Research activities are mainly aimed at the study of bioactive compounds, both synthetic and of natural origin, through the generation of predictive models to support the rational design of new drugs.

Virtual screening protocols based on ligand-based or structure-based pharmacophore models are applied to collections of compounds available in-house or commercially to identify bioactive molecules. Molecular docking and molecular dynamics techniques allow the assembly of ligand–macromolecule complexes and the simulation of interactions among their components. Qualitative and quantitative structure–activity relationship analyses enable the completion of hit optimization and lead generation phases.