Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.

Compound

	ID:	e4874
	Name:	Triton X-100
	Description:
	Labels:
	CAS:	9002-93-1
	InChi Code:	InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

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)