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: | t1343 | |
|---|---|---|
| Name: | Adipic acid, polypropyleneglycol, laurate | |
| Description: | ||
| Labels: | ||
| CAS: | 66456-53-9 | |
| InChi Code: | InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-15-20(24)26-17-18(2)27-21(25)16-13-12-14-19(22)23/h18H,3-17H2,1-2H3,(H,22,23) |
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 (Training set) |
| inactive |
Tab3.binders: Model for binding in ER (Out of bag) |