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: | t910 | |
|---|---|---|
| Name: | Hexane-1,6-diyl dibenzoate | |
| Description: | ||
| Labels: | ||
| CAS: | 22915-73-7 | |
| InChi Code: | InChI=1S/C20H22O4/c21-19(17-11-5-3-6-12-17)23-15-9-1-2-10-16-24-20(22)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2 |
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 |
|---|---|
| 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 |
|---|---|
| inactive |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Test set) |