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:	e3402
	Name:	1,1,3-Trichloropropanone
	Description:
	Labels:
	CAS:	921-03-9
	InChi Code:	InChI=1S/C3H3Cl3O/c4-1-2(7)3(5)6/h3H,1H2

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)