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.
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Guest Editor
Drug Discovery Lab
The web page of the Drug Discovery Lab group founded by prof.
A. Lavecchia