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: | e6435 | |
|---|---|---|
| Name: | Sucrose octasulfate, sodium salt | |
| Description: | ||
| Labels: | ||
| CAS: | 74135-10-7 | |
| InChi Code: | InChI=1S/C12H22O27S8/c13-40(14)29-1-4-6(35-43(19)20)8(37-45(23)24)9(38-46(25)26)11(32-4)34-12(3-31-42(17)18)10(39-47(27)28)7(36-44(21)22)5(33-12)2-30-41(15)16/h4-11H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28) |
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 (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 |
|---|---|
| binder |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Evaluation set) |