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 Igut/IC50 > 10)
Cutoff criteriaAUCR ≥ 1.04AUCR ≥ 1.1AUCR ≥ 1.04AUCR ≥ 1.1
In vitro substrateRSTE217βG/CCK8RSTE217βG/CCK8RSTE217βG/CCK8RSTE217βG/CCK8
Number of TP/number of TP + FP10/149/147/88/911/1710/1811/1610/15
Number of TN/number of TN + FN6/75/79/139/124/42/35/55/6
RMSE1.31 (RST as probe); 1.24 (E217βG/CCK8 as probes)0.767 (RST as probe); 0.812 (E217βG/CCK8 as probes)