Table 3.

The Early Chemical Enrichment of Actives (ROC-EF_fpf=0.001) of the Optimal Trained Ensemble against the Test Set

Kinase	Ensemble Size	Cluster Method	Ensemble Members	Higher than Xtal?	a Statistically significant
MK2	1	RMSD	Centroid 3	YES	YES
CDK2	2	POVME	Centroids 1 & 4	YES	NO
ROCK1	2	POVME	Centroid 2 & xtal	NO	NO
b AKT1	2	POVME	Centroids 4 & 5	YES	NO
	3	RMSD	Centroids 5, 6, & 7	YES	NO
IGF1R	3	POVME	Centroids 2, 3, & xtal	YES	NO
ABL	2	RMSD	Centroids 2 & 4	YES	YES

^aStatistical significance is determined at the 95% confidence level; p<0.05.

^bTwo ensemble sizes are shown because both results in the same ROC-EF value which is the highest.

The centroids highlighted in red contributed the most to the VS performance.