Each entry in predict/dock_results_*.json that gives a predicted activity (agonist, non-agonist, etc.) should also give a percent confidence value.
TODO: Determine how to calculate the confidence percentage. In the current method_coupled.php script, a ligand is evaluated as an agonist if its total hGNAL-coupled or hGNAS2-coupled energy is less than the inactive protein energy. If the difference is large, say -30 kJ/mol, then the confidence should be very high, perhaps >= 95%. If the difference is small, say smaller than -5 kJ/mol, then the confidence should be low.
When an odorant has been docked in all G-protein-coupled PDBs and its activity estimated for all odor receptors, an additional tab can be shown on the www/odorant.php page with a graph and list of calculated activities for each OR, using the confidence to determine the line heights for predicted agonistic activities.
Each entry in
predict/dock_results_*.jsonthat gives a predicted activity (agonist, non-agonist, etc.) should also give a percent confidence value.TODO: Determine how to calculate the confidence percentage. In the current
method_coupled.phpscript, a ligand is evaluated as an agonist if its total hGNAL-coupled or hGNAS2-coupled energy is less than the inactive protein energy. If the difference is large, say -30 kJ/mol, then the confidence should be very high, perhaps >= 95%. If the difference is small, say smaller than -5 kJ/mol, then the confidence should be low.When an odorant has been docked in all G-protein-coupled PDBs and its activity estimated for all odor receptors, an additional tab can be shown on the
www/odorant.phppage with a graph and list of calculated activities for each OR, using the confidence to determine the line heights for predicted agonistic activities.