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:	e7418
	Name:	1-(4-nonylphenyl)-1,4,7,10,13-pentaoxapentadecan-15-ol
	Description:
	Labels:
	CAS:	20636-48-0
	InChi Code:	InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-9-24-10-12-25(13-11-24)31-23-22-30-21-20-29-19-18-28-17-16-27-15-14-26/h10-13,26H,2-9,14-23H2,1H3

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