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