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: | t1037 | |
|---|---|---|
| Name: | Grinstad Soft-N-Safe | |
| Description: | ||
| Labels: | ||
| CAS: | 330198-91-9 | |
| InChi Code: | InChI=1S/C27H48O8/c1-5-6-7-14-17-25(34-23(3)29)18-15-12-10-8-9-11-13-16-19-27(31)33-21-26(35-24(4)30)20-32-22(2)28/h25-26H,5-21H2,1-4H3 |
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) |