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:t193
Name:Endosulfan
Description:
Labels:
CAS:115-29-7
InChi Code:InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
Properties

er_ago: Activity in ER agonist pathway

ValueSource or prediction
agonist

experimental value

agonist

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 (Test set)

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
binder

experimental value

binder

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

inactive

Tab3.binders: Model for binding in ER (Out of bag)