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: | t785 | |
|---|---|---|
| Name: | 3,6,9,12-Tetraoxahexadecan-1-ol | |
| Description: | ||
| Labels: | ||
| CAS: | 1559-34-8 | |
| InChi Code: | InChI=1S/C12H26O5/c1-2-3-5-14-7-9-16-11-12-17-10-8-15-6-4-13/h13H,2-12H2,1H3 |
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 (Training set) |
| inactive |
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 |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.binders: Model for binding in ER (Test set) |