Scoring peptide(mimetic)-protein interactions

Methods for affinity prediction do not perform well in the case of peptide- protein binding. Here we investigate the cause for this failure. We conclud e that the affinity of a small set of complexes can be described well by si dechain steric interactions and the number of buried polar groups, but only if outliers are removed. In the PLS models, particularly the hydrogen bond ing of the peptide backbone plays an anomalous role, explaining the inabili ty of general scoring methods to predict peptide-protein binding.