Table 1. Curation of ChEMBL IC50 Data for Classification Models of Species-Specific Inhibition of AChE.
| organism | number of IC50 entries downloaded from ChEMBL | number remaining after entries—manual curation | number of remaining compounds after cleaning | number remaining of actives/inactives at 1 μM threshold |
|---|---|---|---|---|
| Human (Homo sapiens) | 8205 (plus 706 from BindingDB) | 4749 (plus 200 from BindingDB) | 4075 | 1813/2262 |
| Eel (Electrophorus electricus) | 6534 | 6265 | 5459 | 2084/3375 |
| Rat (Rattus norvegicus) | 1764 | 1653 | 1406 | 687/719 |
| Mouse (Mus musculus) | 529 | 429 | 368 | 145/223 |
| Cow (Bos taurus) | 616 | 599 | 457 | 239/218 |
| Ray (Torpedo californica) | 430 | 385 | 307 | 156/151 |
| Mosquito (Anopheles gambiae) | 139 | 102 | 72 | 27/45 |