Table 3.

Summary of the applied protein targets and ligand sets

	Short name	Name	Uniprot	Protein family	PDB code	No. actives	No. inactives
1	ACE	Angiotensin-converting enzyme	P12821	Hydrolase	4CA5	49	1727
2	ACHE	Acetylcholine esterase	P22303	Hydrolase	4M0F	105	3708
3	ALR2	Aldose reductase	P15121	Oxidoreductase	4XZH	26	917
4	AR	Androgen receptor agonists	P10275	Transcription factor	4OEA	64	2234
5	CDK2	Cyclin dependent kinase 2	P24941	Protein kinase	1AQ1	48	1763
6	COMT	Catechol O-methyltransferase	P21964	Transferase	3BWM	11	428
7	ER	Estrogen receptor antagonists	P03372	Nuclear receptor	3ERT	39	1388
8	PARP	Poly(ADP-ribose) polymerase	P09874	Transferase	4PJT	33	1175
9	SRC	Tyrosine kinase SRC	P12931	Protein kinase	2H8H	155	5784
10	VEGFr2	Vascular endothelial growth factor receptor kinase	P35968	Transferase	3VHE	71	2617