Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.
Compound
| ID: | e5438 | |
|---|---|---|
| Name: | TXP | |
| Description: | ||
| Labels: | ||
| CAS: | 25155-23-1 | |
| InChi Code: | InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3 |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
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 |
|---|---|
| inactive |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Evaluation set) |