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:	e7435
	Name:	IPT
	Description:
	Labels:
	CAS:	50512-35-1
	InChi Code:	InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3

Properties

er_ago: Activity in ER agonist pathway

Value	Source or prediction
agonist	experimental value
agonist	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)