Fig. 2.

A) Similarity/Activity cliff analysis demonstrating several clusters of similar chemical structures with high docking scores (< -11.5). Representatives of most active clusters are highlighted. A particularly high number of flavonoids has very high scores. B) Most striking clusters with chemical structure of typical reprentatives are shown. Each dot represents a member of this cluster. Pairs of most similar structures are connected by a line. The dots are colored according to reference panels below indicating the respective docking score.