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: | t1083 | |
|---|---|---|
| Name: | Dinocap | |
| Description: | ||
| Labels: | ||
| CAS: | 39300-45-3 | |
| InChi Code: | InChI=1S/C18H24N2O6/c1-4-8-17(21)26-18-14(10-7-5-6-9-13(2)3)11-15(19(22)23)12-16(18)20(24)25/h4,8,11-13H,5-7,9-10H2,1-3H3/b8-4+ |
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) |