Table 2 Comparison of the functional groups predicted for the eleven evaluation chemicals against their DrugBank annotations. Functions annotated in italics or bold are exclusive for the compound in the same font type
From: Predicting protein network topology clusters from chemical structure using deep learning
Compound | Qcutoff | Lcutoff | DrugBank annotation |
|---|---|---|---|
Morphine | Kappa-type opioid receptor | Kappa-type, Mu-type and Delta-type opioid receptor, Cytochrome P450 2D6, Proenkephalin-B | Kappa-type, Mu-type and Delta-type opioid receptor, Lymphocyte antigen 96 |
Nalorphine | Â | Â | Not found |
Ampicillin, Penicillin | Solute carrier family 15 member 1 and 2 | Solute carrier family 15 member 1 and 2, Angiotensin- converting enzyme, Protein polybromo-1, Band 3 anion transport protein | Solute carrier family 22 member 8, family 15 member 1 and family 15 member 2, Angiopoietin-1 receptor |
Epinephrine, Norepinephrine | Beta-2 adrenergic receptor | Beta-1, 2, and 3 adrenergic receptor, Extracellular calcium-sensing receptor, ER membrane protein complex subunit 6 | Alpha-1A, 1B, 1D, 2A, 2B and 2C adrenergic receptor, Beta-1, 2 and 3 adrenergic receptor, Phenylalanine-4-hydroxylase , Synaptic vesicular amine transporter, Chromaffin granule amine transporter,Tumor necrosis factor |
Estrogen | Carbonic anhydrase 9, 2, 1, 12, 14, 7, 5A, 5B and 13 | Carbonic anhydrase 9, 2, 1, 12, 14, 7, 5A, 5B and 13 | Estrogen receptor alpha and beta, Nuclear receptor subfamily 1 group I member 2, Neuronal acetylcholine receptor subunit alpha-4, G-protein coupled estrogen receptor 1, ATP synthase subunit a, Beclin-1 |
Imipramine, Â Desipramine | 5-hydroxytryptamine receptor 2A; G-protein coupled receptor for 5-hydroxytryptamine (serotonin) | 5-hydroxytryptamine receptor 2A, 2C, Potassium voltage-gated channel subfamily H member 2, D(2) dopamine receptor, Sodium-dependent serotonin transporter | Sodium-dependent noradrenaline, serotonin and dopamine transporter , Histamine H1 receptor, Muscarinic acetylcholine receptor M1, M2, M3, M4 and M5, 5-hydroxytryptamine receptor 1A, 2A, 2C, 7 and 6, D(1) and D2 dopamine receptor, Potassium voltage-gated channel subfamily H member 1 and 2, D member 2 and 3 , Alpha-1A, 1D and 1B adrenergic receptor , Alpha-1-acid glycoprotein 2, Sphingomyelin phosphodiesterase, Alpha-1,2,Beta-1,2 adrenergic receptor |
Chlorpromazine | Dopamine receptor D4 | D4, D(2), D(3) dopamine receptor, 5-hydroxytryptamine receptor 1A, 5-hydroxytryptamine receptor 2A | D(1), D1, D2, D3, D4, and D5 dopamine receptor, 5-hydroxytryptamine receptor 1A, 2A, 2C, 2, 6, and 7, Alpha-1A and 1B adrenergic receptor, Histamine H1 and H4 receptor, Potassium voltage-gated channel subfamily H member 2, Alpha-1 and 2 adrenergic receptors, M1 and M3 muscarinic acetylcholine receptor, Sphingomyelin phosphodiesterase, Calmodulin, Alpha1-acid glycoprotein |
Promethazine | Cholinesterase, Testis, prostate and placenta expressed | Cholinesterase, Acetylcholinesterase, Acetylcholinesterase collagenic tail peptide, Amyloid-beta A4 protein, Potassium voltage-gated channel subfamily H member 1 | Histamine H1 receptor, Histamine H2 receptor, Dopamine D2 receptor, Muscarinic acetylcholine receptor M1, M2, M3, M4 and M5, Alpha adrenergic receptor, Calmodulin, P2 Purinoceptors, Voltage-gated sodium channel alpha subunit, Voltage-gated Potassium Channels |