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:	e2768
	Name:	1,2,3-trimethylbenzene
	Description:
	Labels:
	CAS:	25551-13-7
	InChi Code:	InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

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