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Identification of Novel BACE-1 Inhibitors through an Advanced Structure-Based Virtual Screening Protocol
EP20668
Poster Title: Identification of Novel BACE-1 Inhibitors through an Advanced Structure-Based Virtual Screening Protocol
Submitted on 20 Dec 2013
Author(s): Puneet Kacker, Angela De Simone, Matteo Masetti, Giovanni Bottegoni, Vincenza Andrisano, Andrea Cavalli
Affiliations: Italian Institute of Technology
Poster Views: 1,659
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Poster Information
Abstract: Introduction
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.
Summary: This study assesses the influence of different ligand chemotypes on the protonation state of the catalytic dyad.
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