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Identification of Novel BACE-1 Inhibitors through an Advanced Structure-Based Virtual Screening Protocol


BACE-1 is considered a challenging target for two main reasons: (1) the protonation state of the catalytic dyad varies depending on the nature of the interacting molecule, and (2) the protein binding site is extremely flexible. Here, we propose a virtual ligand screening (VLS) protocol that addresses these two issues simultaneously.