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: | t1289 | |
|---|---|---|
| Name: | Sodium 4-octylbenzenesulfonate | |
| Description: | ||
| Labels: | ||
| CAS: | 6149-03-7 | |
| InChi Code: | InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| agonist |
Tab3.agonists: Model for ER activity on agonists pathway (Test 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 (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) |