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: | e5506 | |
|---|---|---|
| Name: | Diisodecyl phthalate | |
| Description: | ||
| Labels: | ||
| CAS: | 26761-40-0 | |
| InChi Code: | InChI=1S/C28H46O4/c1-27(2,3)19-13-7-9-15-21-31-25(29)23-17-11-12-18-24(23)26(30)32-22-16-10-8-14-20-28(4,5)6/h11-12,17-18H,7-10,13-16,19-22H2,1-6H3 |
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) |