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: | e3696 | |
|---|---|---|
| Name: | Glybuzole | |
| Description: | ||
| Labels: | ||
| CAS: | 1492-02-0 | |
| InChi Code: | InChI=1S/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15) |
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) |