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: | e3712 | |
|---|---|---|
| Name: | Metocinium iodide | |
| Description: | ||
| Labels: | ||
| CAS: | 2424-71-7 | |
| InChi Code: | InChI=1S/C19H24NO3/c1-20(2,3)14-15-23-18(21)19(22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,22H,14-15H2,1-3H3/q+1 |
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 (Evaluation 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 (Evaluation set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.binders: Model for binding in ER (Evaluation set) |