Aminoacids
with a contribution to the binding affinity, but with low correlation
to experimental deltaG values --> PLS coefficients near zero. Interactions,
which are important for general
ligand binding and do not vary among the given receptor-ligand
complexes of a
training set, have a low correlation to the experimental binding
affinity and
their PLS coefficients is near zero.
|mean (energy terms)| >= 0.01 and standard deviation (energy terms)
<= 0.01 and |PLS coefficient| <= 0.001