Table 3. Numbers (and Percentages of the Complete Enamine Set of 1,963,425 Compounds) of Predicted Active Compounds Delivered by Each of the 16 Models.

method	XGBoost - active (% of total)	CP - active (% of total)
PCM all	64,251 (3.72%)	124,599 (6.35%)
PCM (OATP1B1 only)	76,563 (3.90%)	141 (0.01%)
PCM (OATP1B3 only)	23,909 (1.22%)	0 (0.00%)
PCM (OATP2B1 only)	343 (0.02%)	704,646 (35.89%)
QSAR all	63,140 (3.23%)	193,303 (9.85%)
QSAR (OATP1B1 only)	170,892 (8.73%)	925 (0.05%)
QSAR (OATP1B3 only)	52,011 (2.66%)	1,209 (0.06%)
QSAR (OATP2B1 only)	19,412 (0.99%)	2,047 (0.10%)