10967/259 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.

Compound

ID:t261
Name:8:2 FTOH (fluorotelomer alcohol)
Description:
Labels:
CAS:678-39-7
InChi Code:InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2

Properties

er_ago: Activity in ER agonist pathway

ValueSource or prediction
inactive

experimental value

inactive

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

ValueSource or prediction
inactive

experimental value

inactive

Tab3.antagonists: Model for ER activity on antagonists pathway (Training set)

inactive

Tab3.antagonists: Model for ER activity on antagonists pathway (Out of bag)

er_bin: Binding activity in estrogen receptor

ValueSource 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)