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: | t955 | |
|---|---|---|
| Name: | Butylnaphthalenesulfonic acid sodium salt | |
| Description: | ||
| Labels: | ||
| CAS: | 25638-17-9 | |
| InChi Code: | InChI=1S/C14H16O3S/c1-2-3-5-11-8-9-12-6-4-7-14(13(12)10-11)18(15,16)17/h4,6-10H,2-3,5H2,1H3,(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 |
| inactive |
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) |