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Table 5 Validation of the 10-top ranked newly predicted DTIs for each dataset

From: DTiGEMS+: drug–target interaction prediction using graph embedding, graph mining, and similarity-based techniques

Data sets # KEGG: Drug ID Drug name KEGG: Target ID Target name Validation evidence
NR 1 D01132 Tazarotene hsa6097 RORC (RAR Related Orphan Receptor C) Unknown
2 D00182 Norethindrone hsa2099 ESR1 (Estrogen Receptor Alpha) PMID: 27245768
T3DB: T3D4745
3 D00075 Testosterone hsa5241 PGR (Progesterone Receptor) PMID: 23229004
PMID: 23933754
C: CHEMBL386630
4 D01132 Tazarotene hsa190 NR0B1 (Nuclear Receptor Subfamily 0 Group B Member 1) Unknown
5 D00094 Tretinoin hsa3174 HNF4G (Hepatocyte Nuclear Factor 4 Gamma) Unknown
6 D00554 Ethinyl estradiol hsa2100 ESR2 (Estrogen Receptor 2) CTD: D004997
7 D00327 Fluoxymesterone hsa5241 PGR (Progesterone Receptor) Unknown
8 D01294 Ethynodiol diacetate hsa2100 ESR2 (Estrogen Receptor 2) Unknown
9 D00299 Dihydrotachysterol hsa190 NR0B1 (Nuclear Receptor Subfamily 0 Group B Member 11) Unknown
10 D00094 Tretinoin hsa6095 RORA (RAR Related Orphan Receptor A) C: CHEMBL38
GPCR 1 D00283 Clozapine hsa1814 DRD3 (Dopamine Receptor D3) C: CHEMBL42
M: Clozapine (direct)
DB: DB00363
2 D02358 Metoprolol hsa154 ADRB2 (Adrenoceptor Alpha 1B) DB: DB00264
3 D00437 Nifedipine hsa152 ADRA2C (Adrenergic Receptor alpha-2C) C: CHEMBL193
4 D00604 Clonidine hydrochloride hsa147 ADRA1B (Adrenergic Receptor alpha-1B) DB: DB00575
5 D00255 Carvedilol hsa152 ADRA2C (Adrenergic Receptor alpha-2C) DB: DB01136
6 D00451 Sumatriptan hsa3363 HTR7 (5-Hydroxytryptamine Receptor 7) Unknown
7 D00397 Tropicamide hsa1133 CHRM5 (Cholinergic Receptor Muscarinic 5) KG: D00397
8 D00270 Chlorpromazine hsa152 ADRA2C (Adrenoceptor Alpha 2C) KG: D00270
9 D02250 Octreotide acetate hsa6751 SSTR1 (Somatostatin Receptor 1) CTD: D015282
10 D01103 Trospium chloride hsa1129 CHRM2 (Cholinergic Receptor Muscarinic 2) KG: D01103
IC 1 D00649 Amiloride hydrochloride hsa8911 CACNA1I (Calcium Voltage-Gated Channel Subunit Alpha1 I) M: Amiloride (direct)
2 D03365 Nicotine hsa1137 CHRNA4 (Cholinergic Receptor Nicotinic Alpha 4 Subunit) PMID: 17590520 
KG: D03365
DB: DB00184
3 D00775 Riluzole hsa2898 GRIK2 (Glutamate Ionotropic Receptor Kainate Type Subunit 2) KG: D00775
4 D00438 Nimodipine hsa779 CACNA1S (Calcium Voltage-Gated Channel Subunit Alpha1S) KG: D00438
DB: DB00393
5 D00726 Metoclopramide hsa1138 CHRNA5 (Cholinergic Receptor Nicotinic Alpha 5 Subunit) Unknown
6 D00552 Benzocaine hsa6331 SCN5A (Sodium Voltage-Gated Channel Alpha Subunit 5) KG: D00552
7 D00542 Halothane hsa3736 KCNA1(Potassium Voltage-Gated Channel Subfamily A Member 1) Unknown
8 D02098 Proparacaine hydrochloride hsa8645 KCNK5 (Potassium Two Pore Domain Channel Subfamily K Member 5) Unknown
9 D01599 Gliclazide hsa3758 KCNJ1 (Potassium Inwardly Rectifying Channel Subfamily J Member 1) Unknown
10 D00538 Zonisamide hsa6331 SCN5A (Sodium Voltage-Gated Channel Alpha Subunit 5) DB: DB00909
KG: D00538
E 1 D00437 Nifedipine hsa1559 CYP2C9 (Cytochrome P450 Family 2 Subfamily C Member 9) CTD: D009543
PMID: 9929518
2 D00574 Aminoglutethimide hsa1589 CYP21A2 (Cytochrome P450 Family 21 Subfamily A Member 2) M: Aminoglutethimide (indirect)
PMID: 8201961
3 D00410 Metyrapone hsa1583 CYP11A1 (Cytochrome P450 Family 11 Subfamily A Member 1) CTD: D008797
4 D00437 Nifedipine hsa1585 CYP11B2 (Cytochrome P450 Family 11 Subfamily B Member 2) M: Nifedipine- (indirect)
CTD: D009543
5 D00410 Metyrapone hsa1543 CYP1A1 (Cytochrome P450 Family 1 Subfamily A Member) PMID: 9512490
6 D03670 Deferoxamine hsa51302 CYP39A1 (Cytochrome P450 Family 39 Subfamily A Member 1) Unknown
7 D00043 Isoflurophate hsa1991 ELANE (Elastase, Neutrophil Expressed) M: Diisopropylfluorophosphate (indirect)
8 D00947 Linezolid hsa4129 MAOB (Monoamine Oxidase B) CTD: D000069349
9 D03670 Deferoxamine hsa4353 MPO (Myeloperoxidase) M: Desferrioxamine
(indirect)
10 D05458 Phentermine hsa4128 MAOA (Monoamine Oxidase A) KG: D05458
DB: DB00191
  1. C: ChEMBL; CTD: comparative toxicogenomics database; DB: DrugBank; M: MATADOR; KG: KEGG; PMID: PubMed; T3DB: toxin and toxin–target database