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:t156
Name:Sodium saccharin hydrate
Description:
Labels:
CAS:82385-42-0
InChi Code:InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

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)