Rational Drug Design

Small molecule docking in the active site of PI4KIIIbeta


In the Glenn lab, we use molecular modeling and in silico docking to guide the molecular design of lipid kinase inhibitors. We use the Schrodinger Suite, a state-of-the-art computational chemistry software, to model predicted inhibitor docking at binding sites and then biochemically and biophysically validate the binding. Confirmed inhibitors are then advanced to our cell-based and in vivo efficacy assays. Currently we are developing inhibitors to target phosphatydilinositol-4 kinase and PIP5K1 as inhibitors against viruses that depend on PIP2 for their replication, such as Enteroviruses, Rhinoviruses and others.