TABLE 1.

Summary of the applied datasets.

Dataset	Original dataset			Final dataset			Reference
	Dataset size	Active molecule	% of actives	Dataset size	Internal set	External set
Mutagenicity	6,512	3,503	54	6,190	4,952	1,238	Hansen et al (2009)
P-glycoprotein	1,275	666	52	1,180	944	236	Broccatelli et al (2011)
hERG	4,787	2,749	57	4,612	3,690	922	Alves et al (2018)
Hepatotoxicity	2,476	619	25	2,414	1932	482	Wu et al (2019)
BBB	1864	1,438	77	1750	1,400	350	Roy et al (2019)
CYP 2C9	12,776	5,800	45	12,379	9,904	2,475	PubChem (2021)