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: | t804 | |
|---|---|---|
| Name: | UK-156819 | |
| Description: | ||
| Labels: | ||
| CAS: | 162706-14-1 | |
| InChi Code: | InChI=1S/C19H20N2O2/c1-14-19(15-7-6-11-20-13-15)16-8-2-3-9-17(16)21(14)12-5-4-10-18(22)23/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(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 |
| inactive |
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) |