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: | t178 | |
|---|---|---|
| Name: | 2-Bromo-4-hydroxyacetophenone | |
| Description: | ||
| Labels: | ||
| CAS: | 2491-38-5 | |
| InChi Code: | InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2 |
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 (Training set) |
| agonist |
Tab3.agonists: Model for ER activity on agonists pathway (Out of bag) |
er_ant: Activity in ER antagonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.antagonists: Model for ER activity on antagonists pathway (Test set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| binder |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Training set) |
| inactive |
Tab3.binders: Model for binding in ER (Out of bag) |