Table 3 Comparing ligands from different sources: 23 PubChem pharmacological action sets versus 246 MDDR activity classes

From: Relating protein pharmacology by ligand chemistry

  Size MeSH pharmacological action Pharmacological similarity top hits Mean pair-wise similarity top hits
    MDDR activity class E-value MDDR activity class MPS
1 131 Adrenergic α-antagonists Adrenergic (α) blocker 1.18×10−22 Somatostatin analog 0.287
2 138 Adrenergic β-agonists Adrenergic (β1) agonist 1.54×10−203 Adrenergic (β1) agonist 0.395
3 132 Adrenergic β-antagonists Adrenergic (β1) blocker 6.65×10−77 Adrenergic (β1) agonist 0.370
4 30 Androgen antagonists Androgen 4.54×10−125 Androgen 0.300
5 21 Androgens Androgen 0 Androgen 0.551
6 10 Aromatase inhibitors Androgen 4.36×10−108 Androgen 0.226
7 29 Carbonic anhydrase inhibitors Carbonic anhydrase inhibitor 1.24×10−152 Carbonic anhydrase inhibitor 0.269
8 11 Cholinergic antagonists Anticholinergic 4.80×10−155 Anticholinergic 0.396
9 91 Cholinesterase inhibitors Acetylcholinesterase inhibitor 1.87×10−70 Melatonin agonist 0.207
10 98 Cyclooxygenase inhibitors Androgen 4.50×10−58 3-Hydroxyanthranilate oxygenase inhibitor 0.249
11 111 Dopamine agonists Dopamine agonist 5.50×10−120 Adrenoceptor (α2) antagonist 0.306
12 52 Estrogen antagonists Antiestrogen 3.56×10−112 Antiestrogen 0.281
13 20 Estrogens Estrogen 0 Estrogen 0.401
14 80 Glucocorticoids Glucocorticoid 0 Glucocorticoid 0.506
15 34 Histamine H2 antagonists H2 antagonist 1.47×10−53 H2 antagonist 0.248
16 20 HIV protease inhibitors HIV-1 protease inhibitor 8.41×10−108 Somatostatin analog 0.378
17 28 Lipoxygenase inhibitors Lipoxygenase inhibitor 2.05×10−16 Melatonin agonist 0.245
18 106 Muscarinic antagonists Anticholinergic 2.67×10−151 Anticholinergic 0.343
19 22 Nicotinic agonists Nicotinic agonist 3.00×10−22 Anaphylatoxin receptor antagonist 0.297
20 94 Phosphodiesterase inhibitors Phosphodiesterase I inhibitor 8.33×10−25 Anticholinergic, ophthalmic 0.227
21 86 Protease inhibitors Renin inhibitor 2.25×10−78 Anaphylatoxin receptor antagonist 0.334
22 65 Reverse transcriptase inhibitors Thymidine kinase inhibitor 1.63×10−145 Thymidine kinase inhibitor 0.333
23 12 Trypsin inhibitors Trypsin inhibitor 3.14×10−19 3-Hydroxyanthranilate oxygenase inhibitor 0.346