Fig. 6

Pathway prediction of Atenolol with our applicability domain implementation. We highlight the applicability domain assessment for compounds, functional groups, and transformations in the pathway view. The reactivity centers in the structure – red marking means no rules trigger this activity center, green marking means the reactivity center is covered by at least one rule. A green circle around the compound gives compounds within the applicability domain, a red circle identifies compounds out of the applicability domain. The colour of the edges show if the reliability or local compatibility is above (green) or below (red) the chosen threshold