Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols
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DOI: 10.1021/acs.jctc.1c01288
Abstract: The accurate and reliable prediction of protein–ligand binding affinities can play a central role in the drug discovery process as well as in personalized medicine. Of considerable importance during lead optimization are the alchemical free… read more here.
Keywords: binding free; relative binding; energy calculations; energy ... See more keywords