Table 3.

Performance comparison of XGBoost models trained with all features and with only Mordred.

TDC		XGBoost with all features	XGBoost with Mordred
Task	Metric	Score	Score
Absorption
Caco2	MAE	0.288 ± 0.011	0.301 ± 0.008
HIA	AUROC	0.987 ± 0.002	0.990 ± 0.002
Pgp	AUROC	0.911 ± 0.002	0.909 ± 0.005
Bioav	AUROC	0.700 ± 0.010	0.692 ± 0.016
Lipo	MAE	0.533 ± 0.005	0.538 ± 0.003
AqSol	MAE	0.727 ± 0.004	0.720 ± 0.003
Distribution
BBB	AUROC	0.905 ± 0.001	0.900 ± 0.001
PPBR	MAE	8.251 ± 0.115	7.897 ± 0.061
VDss	Spearman	0.612 ± 0.018	0.610 ± 0.005
Metabolism
CYP2C9 Inhibition	AUPRC	0.794 ± 0.004	0.781 ± 0.002
CYP2D6 Inhibition	AUPRC	0.721 ± 0.003	0.694 ± 0.005
CYP3A4 Inhibition	AUPRC	0.877 ± 0.002	0.862 ± 0.002
CYP2C9 Substrate	AUPRC	0.387 ± 0.018	0.334 ± 0.004
CYP2D6 Substrate	AUPRC	0.648 ± 0.023	0.594 ± 0.034
CYP3A4 Substrate	AUPRC	0.680 ± 0.005	0.649 ± 0.013
Excretion
Half Life	Spearman	0.396 ± 0.027	0.373 ± 0.008
CL-Hepa	Spearman	0.420 ± 0.011	0.378 ± 0.020
CL-Micro	Spearman	0.587 ± 0.006	0.576 ± 0.010
Toxicity
LD50	MAE	0.602 ± 0.006	0.602 ± 0.006
hERG	AUROC	0.806 ± 0.005	0.763 ± 0.007
Ames	AUROC	0.859 ± 0.002	0.856 ± 0.002
DILI	AUROC	0.933 ± 0.011	0.928 ± 0.003