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:	e741
	Name:	4,4'-Butane-1,1-diylbis(2-tert-butyl-5-methylphenol)
	Description:
	Labels:
	CAS:	85-60-9
	InChi Code:	InChI=1S/C26H38O2/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h12-15,18,27-28H,10-11H2,1-9H3

Properties

er_ant: Activity in ER antagonist pathway

Value	Source or prediction
antagonist	experimental value
antagonist	Tab3.antagonists: Model for ER activity on antagonists 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)