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: | t134 | |
|---|---|---|
| Name: | Busulfan | |
| Description: | ||
| Labels: | ||
| CAS: | 55-98-1 | |
| InChi Code: | InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3 |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| agonist |
experimental value |
| agonist |
Tab3.agonists: Model for ER activity on agonists pathway (Training set) |
| inactive |
Tab3.agonists: Model for ER activity on agonists pathway (Out of bag) |
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 |
|---|---|
| binder |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Training set) |
| inactive |
Tab3.binders: Model for binding in ER (Out of bag) |