TABLE 1

PPVs and NPVs when 1.1 or 1.04 as the AUCR cutoff criteria for DDI prediction using either OATP1B1 + OATP1B3 inhibition alone (static model) or in combination with BCRP inhibition (combined static model)

Either E217β/CCK8 or RST were used as in vitro probes for OATP1B inhibition.

	AUCR (Only OATP1B1 and OATP1B3)				AUCR (OATP1B1, OATP1B3, and BCRP for I_gut/IC₅₀ > 10)
Cutoff criteria	AUCR ≥ 1.04		AUCR ≥ 1.1		AUCR ≥ 1.04		AUCR ≥ 1.1
In vitro substrate	RST	E₂17βG/CCK8	RST	E₂17βG/CCK8	RST	E₂17βG/CCK8	RST	E₂17βG/CCK8
PPV	0.714	0.643	0.875	0.889	0.647	0.556	0.688	0.667
Number of TP/number of TP + FP	10/14	9/14	7/8	8/9	11/17	10/18	11/16	10/15
NPV	0.857	0.714	0.692	0.750	1	0.667	1	0.833
Number of TN/number of TN + FN	6/7	5/7	9/13	9/12	4/4	2/3	5/5	5/6
RMSE	1.31 (RST as probe); 1.24 (E₂17βG/CCK8 as probes)				0.767 (RST as probe); 0.812 (E₂17βG/CCK8 as probes)