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:t785
Name:3,6,9,12-Tetraoxahexadecan-1-ol
Description:
Labels:
CAS:1559-34-8
InChi Code:InChI=1S/C12H26O5/c1-2-3-5-14-7-9-16-11-12-17-10-8-15-6-4-13/h13H,2-12H2,1H3
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 (Test set)

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
inactive

experimental value
inactive

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