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:	e7271
	Name:	1-(4-nonylphenyl)-1,4,7,10,13,16,19,22,25,28-decaoxatriacontan-30-ol
	Description:
	Labels:
	CAS:	244149-17-5
	InChi Code:	InChI=1S/C35H64O11/c1-2-3-4-5-6-7-8-9-34-10-12-35(13-11-34)46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-38-17-16-37-15-14-36/h10-13,36H,2-9,14-33H2,1H3

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)