Dataset | Num. Obs. | Targets | Endpoints | Representations | Ref. |
---|---|---|---|---|---|
BZD | 91 | Benzimidazole analogues tested against G. intestinallis (Gi) | pIC50 | MACCS, piDAPH3, TGD | [22–25] |
BCG | 48 | Bicyclic guanidines with Kappa opioid receptor binding affinity | pIC50 | MACCS, piDAPH3, TGD | [15] |
OP | 98 | Delta, Kappa, Mu opioid receptors | pKi | MACCS, Atompairs, Radial, piDAPH3 | [26, 27] |
CA | 96 | CA I, CA II, CA IX, CA XII | pKi | MACCS, Atompairs, Radial, piDAPH3 | [26, 27] |
MT | 299 | Norepinephrine, serotonin and dopamine transporters | Potency (nM) | MACCS, Atompairs, Radial, piDAPH3 | [26, 27] |