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:	e169
	Name:	4-nitroquinoline-1-oxide
	Description:
	Labels:
	CAS:	52002-25-2
	InChi Code:	InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H

Properties

er_ago: Activity in ER agonist pathway

Value	Source or prediction
agonist	experimental value
inactive	Tab3.agonists: Model for ER activity on agonists pathway (Evaluation set)

er_bin: Binding activity in estrogen receptor

Value	Source or prediction
binder	experimental value
inactive	Tab3.binders: Model for binding in ER (Evaluation set)