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 2024, 347, 140671.

Compound

ID:t212
Name:Fenhexamid
Description:
Labels:
CAS:126833-17-8
InChi Code:InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

Properties

er_ago: Activity in ER agonist pathway

ValueSource or prediction
agonist

experimental value

agonist

Tab3.agonists: Model for ER activity on agonists pathway (Test set)

er_ant: Activity in ER antagonist pathway

ValueSource or prediction
antagonist

experimental value

antagonist

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

antagonist

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

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
binder

experimental value

binder

Tab3.binders: Model for binding in ER (Test set)