Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2024, 347, 140671.
Compound
| ID: | e3402 | |
|---|---|---|
| Name: | 1,1,3-Trichloropropanone | |
| Description: | ||
| Labels: | ||
| CAS: | 921-03-9 | |
| InChi Code: | InChI=1S/C3H3Cl3O/c4-1-2(7)3(5)6/h3H,1H2 |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| agonist |
experimental value |
| inactive |
Tab3.agonists: Model for ER activity on agonists pathway (Evaluation set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| binder |
experimental value |
| inactive |
Tab3.binders: Model for binding in ER (Evaluation set) |