The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions
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DOI: 10.1021/acs.jcim.1c01214
Abstract: The accurate prediction of binding affinity between protein and small molecules with free energy methods, particularly the difference in binding affinities via relative binding free energy calculations, has undergone a dramatic increase in use and… read more here.
Keywords: calculated error; affinity; error performance; experimental calculated ... See more keywords