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:	e2662
	Name:	2-hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one
	Description:
	Labels:
	CAS:	499-44-5
	InChi Code:	InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-5,7H,6H2,1-2H3

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)