Table 5.

Ligand enrichments of five shape-based models in terms of ROCE 0.5%, ROCE 1%, and ROC AUC.

Model	Similarity Metric *	ROCE 0.5%	ROCE 1%	ROC AUC
15k-5L	TC	15.45	10.26	0.55
	ST	10.30	7.70	0.50
	CT	5.15	7.70	0.59
	SC	10.30	7.70	0.53
	CS	15.45	7.70	0.52
8d-7L	TC	20.60	10.26	0.44
	ST	15.45	7.70	0.43
	CT	20.60	12.83	0.48
	SC	15.45	7.70	0.47
	CS	15.45	7.70	0.43
R306465-7L	TC	10.30	7.70	0.54
	ST	5.15	2.57	0.5
	CT	10.30	10.26	0.55
	SC	15.45	7.70	0.52
	CS	10.30	7.70	0.53
SAHA-3L	TC	20.60	17.96	0.56
	ST	0	0	0.52
	CT	15.45	10.26	0.59
	SC	20.60	10.26	0.58
	CS	20.60	12.83	0.58
MS-275-4L	TC	10.30	7.70	0.52
	ST	10.30	5.13	0.49
	CT	5.15	2.57	0.53
	SC	10.30	5.13	0.48
	CS	15.45	7.70	0.48

* TC, TanimotoCombo; ST, ShapeTanimoto; CT, ColorTanimoto; SC, ScaledColor; and CS, ComboScore.