PASS gives you an opportunity to evaluate
the contribution of each atom of the structure to the estimation of
biological activity. You should select a type of biological activity at
the Activity Spectra Prediction or select it from the combo box, which
is above the structure representation. Pa (0.973) and Pi (0.003) values
for the selected activity are displayed over the structure.
The color of the atom depends from the
contribution of the atom to the activity.
Red – Pa = 0, Pi=1; (these structure elements are
not in compounds with the desired activity)
Green – Pa=1, Pi=0; (these structure elements are in
compounds with the desired activity)
Blue – Pa=0, Pi=0;
Grey – Pa=0.33,