The "Drug Discovery" Laboratory is focused on the application of molecular simulation techniques both to the identification of molecules of therapeutic interest, and to the interpretation of their interaction with the respective targets. We employ several bioinformatic and computational approaches, that allow the construction and use of models of molecules and molecular complexes of variable sizes, from small organic molecules to fully solvated ligand/protein complexes. In addition to the basic molecular modeling methods (founded on molecular mechanics and quantum mechanics), approaches specifically directed to the design or identification of lead compounds, such as pharmacophore construction, molecular docking and virtual screening are employed.