Figure 5.

Activity of all compounds selected with scaffold-focused and whole molecule-based virtual screening against TTK at 40 μM versus their similarity to the query compound 1 calculated using the Tanimoto coefficient and MDL public keys. Numbers indicate which compound the respective point represents. Hit compounds located in the upper right quadrant have high structural similarity to query compound 1 and high activity. Hit compounds in the upper left quadrant have low structural similarity to query compound 1 and high activity.