Table 5 The highly ranked (top-5) candidate novel DTIs obtained by DTi2Vec for each dataset verified with evidence from databases and published literature
From: DTi2Vec: Drug–target interaction prediction using network embedding and ensemble learning
# | DrugID | Drug name | TargetID | Target name | Validation evidence |
|---|---|---|---|---|---|
NR dataset (KEGG IDs) | |||||
1 | D00690 | Mometasone furoate | hsa2908 | NR3C1 (Glucocorticoid receptor) | PMID:8439518 |
2 | D00075 | Testosterone | hsa5241 | PGR (Progesterone Receptor) | PMID: 23229004 PMID: 23933754 C: 386630 |
3 | D00554 | Ethinyl estradiol | hsa2100 | ESR2 (Estrogen Receptor 2) | CTD: D004997 |
4 | D00327 | Fluoxymesterone | hsa5241 | PGR (Progesterone Receptor) | Unknown |
5 | D00348 | Isotretinoin | hsa5915 | RARB (Retinoic acid receptor beta) | KG: D00348- DG01604, C |
GPCR dataset (KEGG IDs) | |||||
1 | D05792 | Salmeterol | hsa153 | ADRB1 (adrenoceptor beta 1) | Unknown |
2 | D04625 | Isoetharine | hsa154 | ADRB2 (Adrenoceptor Alpha 1B) | PMID:21948594 |
3 | D02358 | Metoprolol | hsa154 | ADRB2 (Adrenoceptor Alpha 1B) | DB:DB00264 |
4 | D02250 | Octreotide acetate | hsa6751 | SSTR1 (Somatostatin Receptor 1) | CTD: D015282 PMID:16438887 |
5 | D01712 | Theophylline sodium acetate | hsa136 | ADORA2B (adenosine A2b receptor) | KG: D01712 |
IC dataset (KEGG IDs) | |||||
1 | D02098 | Proparacaine hydrochloride | hsa8645 | KCNK5 (Potassium Two Pore Domain Channel Subfamily K Member 5) | Unknown |
2 | D00438 | Nimodipine | hsa779 | CACNA1S (Calcium Voltage-Gated Channel Subunit Alpha1S) | KG: D00438 DB:DB00393 |
3 | D00649 | Amiloride hydrochloride | hsa8911 | CACNA1I (Calcium Voltage-Gated Channel Subunit Alpha1 I) | M: Amiloride (direct) |
4 | D00495 | Paramethadione | hsa8913 | CACNA1G (Voltage-dependent T-type calcium channel subunit alpha-1G) | KG: D00495 DB:DB00617(indirect) |
5 | D03365 | Nicotine | hsa1137 | CHRNA4 (Cholinergic Receptor Nicotinic Alpha 4 Subunit) | PMID: 17590520 KG: D03365 DB: DB00184 |
Enzyme dataset (KEGG IDs) | |||||
1 | D00542 | Halothane | hsa1571 | CYP2E1 (Cytochrome P450 2E1) | PMID:19442086 |
2 | D00437 | Nifedipine | hsa1559 | CYP2C9 (Cytochrome P450 Family 2 Subfamily C Member 9) | CTD: D009543 PMID: 9929518 |
3 | D00139 | Methoxsalen | hsa1543 | CYP1A1(Cytochrome P450 1A1) | PMID: 7702611 |
4 | D00574 | Aminoglutethimide | hsa1589 | CYP21A2 (Cytochrome P450 Family 21 Subfamily A Member 2) | M: Aminoglutethimide (indirect) PMID: 8201961 |
5 | D00410 | Metyrapone | hsa1583 | CYP11A1 (Cytochrome P450 Family 11 Subfamily A Member 1) | CTD: D008797 |
FDA_DrugBank dataset (DrugBank IDs) | |||||
1 | DB00801 | Halazepam | Q9UN88 | GABRQ (Gamma-aminobutyric acid receptor subunit theta) | DB, UP, C:3885575 KG: D00338 |
2 | DB01012 | Cinacalcet | O15530 | PDPK1(3-phosphoinositide-dependent protein kinase 1) | Unknown |
3 | DB00424 | Hyoscyamine | P08912 | CHRM5 (Muscarinic acetylcholine receptor M5) | KG: D00147- DG00053 |
4 | DB01589 | Quazepam | P47870 | GABRB2 (gamma-aminobutyric acid type A receptor subunit beta2) | KG: D00457 |
5 | DB00546 | Adinazolam | Q9UN88 | GABRQ (gamma-aminobutyric acid type A receptor subunit theta) | DB, KG: D02770 -DG00911 |