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: | t167 | |
|---|---|---|
| Name: | Hexyl salicylate | |
| Description: | ||
| Labels: | ||
| CAS: | 6259-76-3 | |
| InChi Code: | InChI=1S/C13H18O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15) |
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 (Test 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 (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) |