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: | e3053 | |
|---|---|---|
| Name: | (2-Nitrophenyl)acetonitrile | |
| Description: | ||
| Labels: | ||
| CAS: | 610-66-2 | |
| InChi Code: | InChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2 |
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 (Evaluation 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 (Evaluation set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.binders: Model for binding in ER (Evaluation set) |