The overall goal of the research in the MMDDLab at UNIMORE is to develop and apply innovative computational methodologies to design and discover new drug candidates and, more in general, to address problems that lie at the interface between chemistry, biology and medicine. Research methodologies focus on a number of integrated ligand-based and structure-based computational procedures, including big data science and AI.
The MMDDLab is applying computational strategies to design several classes of bioactive compounds targeted to specific diseases, with particular reference to cancer and neurodegenerative diseases. They were among the first to propose and develop multi-target, “polypharmacological” drug candidates, a frontier in drug discovery, including computer-aided drug repurposing techniques and applications. They have developed BEAR and LigAdvisor, two computational tools at the forefront of drug design and discovery.
All their activities are complemented by experimental testing (synthesis, biology, pharmacology, crystallography, etc) made both internally and through external collaborations, with the aim of developing targeted preclinical candidates suitable for precision medicine therapy.