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: | e5467 | |
|---|---|---|
| Name: | tert-Butyl 4-hydroxybenzoate | |
| Description: | ||
| Labels: | ||
| CAS: | 25804-49-3 | |
| InChi Code: | InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7,12H,1-3H3 |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| agonist |
experimental value |
| agonist |
Tab3.agonists: Model for ER activity on agonists pathway (Evaluation set) |
er_ant: Activity in ER antagonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| antagonist |
Tab3.antagonists: Model for ER activity on antagonists pathway (Evaluation set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| binder |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Evaluation set) |