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: | e436 | |
|---|---|---|
| Name: | p,p'-Ethyl-DDD | |
| Description: | ||
| Labels: | ||
| CAS: | 72-56-0 | |
| InChi Code: | InChI=1S/C18H20Cl2/c1-3-13-5-9-15(10-6-13)17(18(19)20)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3 |
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 (Evaluation 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 (Evaluation set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Evaluation set) |