Table 1.

OATP1B1 Inhibition (20μM); 20% Threshold had 77 ‘active’ and 399 ‘inactive’ compounds. Values represent 5-fold nested cross validation averages (*DL = 20% hold-out set). The rank normalized score is a normalized average of each of these metrics.

Method Name	AUC	F1- Score	ACC	Recall	Specificity	Precision	Cohen's Kappa	MCC		Rank Normalized Score
ada	0.71	0.07	0.84	0.04	1.00	0.40	0.05	0.10		0.52
bnb	0.81	0.34	0.85	0.26	0.97	0.67	0.28	0.33		0.65
DL*	0.74	0.42	0.85	0.31	0.96	0.63	0.34	0.37		0.66
knn	0.73	0.40	0.86	0.30	0.97	0.64	0.33	0.37		0.65
lreg	0.77	0.36	0.85	0.27	0.96	0.65	0.29	0.34		0.65
rf	0.79	0.41	0.86	0.30	0.97	0.69	0.34	0.38		0.67
svc	0.80	0.41	0.63	0.81	0.59	0.28	0.23	0.30		0.60
xgb	0.78	0.37	0.85	0.29	0.95	0.55	0.29	0.31		0.64