Enhanced Binding Site Identification in Protein-Ligand Complexes with a Combined Blind Docking and Dipolar Electron Paramagnetic Resonance Approach.
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DOI: 10.1021/jacs.5c01274
Abstract: Understanding protein-drug complex structures is crucial for elucidating therapeutic mechanisms and side effects. Blind docking facilitates site identification but is hindered by computational complexity and imprecise scoring, causing ambiguity. Dipolar electron paramagnetic resonance (EPR) provides… read more here.
Keywords: electron paramagnetic; dipolar electron; site; blind docking ... See more keywords