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: | t263 | |
|---|---|---|
| Name: | Isoamyl benzoate | |
| Description: | ||
| Labels: | ||
| CAS: | 94-46-2 | |
| InChi Code: | InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.agonists: Model for ER activity on agonists pathway (Test set) |
er_ant: Activity in ER antagonist pathway
| Value | Source or prediction |
|---|---|
| antagonist |
experimental value |
| antagonist |
Tab3.antagonists: Model for ER activity on antagonists pathway (Training set) |
| inactive |
Tab3.antagonists: Model for ER activity on antagonists pathway (Out of bag) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| binder |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Test set) |