volume 56, issue 7, P2791-2803 2013
DOI: 10.1021/jm301829h
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Abstract: We have successfully identified one new inhibitor and one new fluorescent recognition agent for the botulinum neurotoxin subtype A (BoNT/A) using the virtual screening protocol Protein Scanning with Virtual Ligand Screening (PSVLS). Hit selection used an in-house developed Holistic Binding scoring method. Selected hits were tested experimentally for inhibitory activity using Fluorescence Resonance Energy Transfer (FRET) assays against the light chain (catalytic domain) of BoNT/A. Ligand binding was determined…

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