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: | e2699 | |
|---|---|---|
| Name: | 3-(Methylthio)propyl isothiocyanate | |
| Description: | ||
| Labels: | ||
| CAS: | 505-79-3 | |
| InChi Code: | InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 |
Properties
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) |