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, Pi=0.33.



  PASS gives you graphically a quick overview if your compound might have unwanted side effects. The pattern on the right is the activity spectrum for the compounds with the selected activities. Red dots indicate bad effects, and green dots "good" effects.