Table 3. Literature verified selected DTI predictions of DEEPScreen.

Ligand (drug/compound)	Target protein	DEEPScreen prediction	Experimental bioactivity	Reference
Fedratinib	Bromodomain-containing protein 4 – BRD4 (O60885)	Active	IC50: 290 nM	71
Hydralazine	Myeloperoxidase – MPO (P05164)	Active	IC50: 900 nM	72
Varlitinib	Receptor protein-tyrosine kinase erbB-2 (P04626)	Active	IC50: 2 nM	73
Armodafinil	D(2) dopamine receptor – DRD2 (P14416)	Active	IC50: 2.1 nM	74
	D(3) dopamine receptor – DRD3 (P35462)	Inactive	IC50: 39 000 nM
Copanlisib	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform – PIK3CB (P42338)	Active	IC50: 3.7 nM	75
Dacomitinib	Tyrosine-protein kinase Lck (P06239)	Active	IC50: 94 nM	76
Encorafenib	Serine/threonine-protein kinase B-raf (P15056)	Active	IC50: 0.3 nM	77
Prednisolone	Progesterone receptor – PGR (P06401)	Active	IC50: 2080 nM	78
Apratastat	Stromelysin-1/matrix metalloproteinase 3 (P08254)	Active	IC50: 10 nM	79 and 80
	Collagenase/matrix metalloproteinase 9 (P14780)	Active	IC50: 82 nM
CEP-37440 (CHEMBL3951811)	ALK tyrosine kinase receptor (Q9UM73)	Active	IC50: 3.1 nM	81
	Insulin receptor (P06213)	Active	IC50: 65 nM
	Focal adhesion kinase 1 – PTK2 (Q05397)	Active	IC50: 2 nM
Ketotifen	Histamine H4 receptor – HRH4 (Q9H3N8)	Inactive	IC50: 21 000 nM	82 and 83
INH14 (N-(4-ethyl phenyl)-N′-phenyl urea)	Inhibitor of nuclear factor kappa-B kinase subunit beta – IKBKB (O14920)	Active	IC50: 3590 nM	84
2-Allyl-7-chloro-1H-indole-3-carbonitrile	Dual specificity protein kinase CLK4 (Q9HAZ1)	Active	IC50: 533 nM	85
7-Bromo-2-phenyl-1H-indole-3-carbonitrile	Dual-specificity tyrosine-phosphorylation regulated kinase 1A – DYRK1A (Q13627)	Active	IC50: 25 nM
7-Iodo-2-(3-methoxyphenyl)-1H-indole-3-carbonitrile	Dual-specificity tyrosine-phosphorylation regulated kinase 2 – DYRK2 (Q92630)	Inactive	IC50 > 10 000 nM