Table 1 Details of Yes structure and processing methods of Enamine library by different groups to select 120 compounds.

Group ID	Modeling of Yes structure		Processing method of Enamine Library
Group ID	3D structure prediction methods/tools	Template(s) PDB ID	Filter class	Actives^a	Decoys
1	FAMS	1Y57	LB → SB^b	Co-crystalized ligands in PDB	—
2	Prime	2SRC	LB^a LB&SB	PubChem BioAssay (AID 686947)	—
3	Modeller	1Y57	LB^a → SB LB^a LB^a&SB	Pubchem BioAssay (AID686946)	—
4	—	—	LB^c	Kinase SARfari	—
5	Modeller	Close homologs	LB&SB	Co-crystalized ligands in PDB	—
6	—	—	LB^a	Pubchem BioAssay (AID686947)	—
7	Prime	3G5D	SB	Co-crystalized dasatinib in PDB (3G5D)	—
8	—	—	LB^a	Pubchem (AID686947)	—
9	Prime	2SRC	SB	BindingDB	DUD-E
10	Modeller	1FMK	SB → LB^a	Dasatinib, bosutinib & saracatinib BindingDB < 500 nM	BindingDB ( > 500 nM)

^aYes specific/Src kinase family inhibitors reported using experimental methods.
^bLigands collected from cocrystallized structures that show more sequence similarity with Yes (25 ligands for group 1 and 70 for group 2).
^cDescriptor of residue surrounding ATP binding pocket was also used. LB, SB and ML denote ligand based, structure base and machine learning approaches used for initial filtering of 2.2 million Enamine library compounds.

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