Table 4.
List of endpoints modelled using ChEMBL data. For each endpoint, the reference MIE, ChEMBL ID relative to the molecular target, species, and composition of the Training and Test sets are reported; ACT is the number of active compounds, while INA is the number of inactive compounds.
| Target | Code | CheMBL ID | Species | MIE | ACT | INA |
|---|---|---|---|---|---|---|
| Acetylcholinesterase | AChE | CHEMBL220 | Human | I | 3076 | 4793 |
| Glutamate receptor ionotropic AMPA | AMPAR | CHEMBL2096670 | Human | A | 73 | 3355 |
| Nuclear receptor subfamily 1 group I member 3 (Constitutive Androstane Receptor) | CAR | CHEMBL5503 | Human | P | 51 | 3377 |
| Cytochrome P450 2E1 | CYP2E1 | CHEMBL5281 | Human | E | 25 | 3402 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | GABAR | CHEMBL2095172 | Human | V | 129 | 3298 |
| Glutamate receptor ionotropic kainate | KAR | CHEMBL2109241 | Human | A | 25 | 3402 |
| Mitochondrial complex I (NADH dehydrogenase) | NADHOX | CHEMBL614865 | Bos taurus | C, N | 78 | 3349 |
| Sodium/iodide cotransporter | NIS | CHEMBL2331047 | Human | F | 56 | 3371 |
| Glutamate [NMDA] receptor | NMDAR | CHEMBL2094124 | Human | A, B | 267 | 3161 |
| Pregnane X receptor | PXR | CHEMBL3401 | Human | P | 244 | 3188 |
| Ryanodine receptors 1 | RYR | CHEMBL2062 CHEMBL4403 CHEMBL1846 |
Human | L | 56 | 3371 |
| Thyroid hormone receptor alpha | THRα | CHEMBL1860 | Human | S | 311 | 3116 |
| Thyroid hormone receptor beta | THRβ | CHEMBL1947 | Human | S | 728 | 2704 |
| Transthyretin | TTR | CHEMBL3194 | Human | Q | 93 | 3340 |
| Sodium channel protein type N alpha subunit 2 | VGSC | CHEMBL1845 CHEMBL4187 CHEMBL5163 CHEMBL5202 |
Human | U | 167 | 3260 |
1 All the three isoforms of RYR were considered. 2 Isoforms 1, 2, 3 and 6 were considered.