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: | t919 | |
|---|---|---|
| Name: | Dicyclohexyl sodium sulfosuccinate | |
| Description: | ||
| Labels: | ||
| CAS: | 23386-52-9 | |
| InChi Code: | InChI=1S/C16H26O7S/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13/h12-14H,1-11H2,(H,19,20,21) |
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 (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 |
| inactive |
Tab3.binders: Model for binding in ER (Test set) |