Building attention and edge message passing neural networks for bioactivity and physical–chemical property prediction

Table 8 Task Information for the MUV dataset

Task label	Target	Mode of interaction	Target class	Assay type
MUV-466	S1P1 rec.	Agonists	GPCR	Reporter Gene
MUV-548	PKA	Inhibitors	Kinase	Enzyme
MUV-600	SF1	Inhibitors	Nuclear Receptor	Reporter Gene
MUV-644	Rho-Kinase2	Inhibitors	Kinase	Enzyme
MUV-652	HIV RT-RNase	Inhibitors	RNase	Enzyme
MUV-689	Eph rec. A4	Inhibitors	Rec. Tyr. Kinase	Enzyme
MUV-692	SF1	Agonists	Nuclear Receptor	Reporter Gene
MUV-712	HSP 90	Inhibitors	Chaperone	Enzyme
MUV-713	ER-a-coact. bind.	Inhibitors	PPIc	Enzyme
MUV-733	ER-β-coact. bind.	Inhibitors	PPIc	Enzyme
MUV-737	ER-a-coact. bind.	Potentiators	PPIc	Enzyme
MUV-810	FAK	Inhibitors	Kinase	Enzyme
MUV-832	Cathepsin G	Inhibitors	Protease	Enzyme
MUV-846	FXIa	Inhibitors	Protease	Enzyme
MUV-852	FXIIa	Inhibitors	Protease	Enzyme
MUV-858	D1 rec.	Allosteric modulators	GPCR	Reporter Gene
MUV-859	M1 rec.	Allosteric inhibitors	GPCR	Reporter Gene

ISSN: 1758-2946