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:	e1234
	Name:	1-Ethoxy-4-nitrobenzene
	Description:
	Labels:
	CAS:	100-29-8
	InChi Code:	InChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3

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)