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: | t1338 | |
|---|---|---|
| Name: | Pentane-1,5-diyl dibenzoate | |
| Description: | ||
| Labels: | ||
| CAS: | 6624-73-3 | |
| InChi Code: | InChI=1S/C19H20O4/c20-18(16-10-4-1-5-11-16)22-14-8-3-9-15-23-19(21)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2 |
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) |
| 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 |
| 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) |