Sequential Virtual Screening Approach to the Identification of Small Organic Molecules as Potential BACE‐1 Inhibitors
Gianpaolo Chiriano, Andrea Sartini, Francesca Mancini, Vincenza Andrisano, María Laura Bolognesi, Marinella Roberti, Maurizio Recanatini, Paolo Carloni, Andrea Cavalli · Chemical Biology & Drug Design · 2011
In this letter, we report on the sequential application of two different in silico screening approaches combined with bioassays aimed at the identification of small organic molecules as potential BACE-1 inhibitors. Two hits endowed of micromolar inhibitory potency were selected, and the binding mode of the most potent compound was further characterized through docking simulations.