Table 1.

List of seed molecules and their template copied using global or local similarities.

Pocket	PDB ID	Ligand ID	Npkt	Naligned	TM-Score	P-value (Pocket)	Npred	Nhit
PKT1	3V5L	0G1	15	15	0.27	0.001	5	1
	4BDK	RQQ	12	12	0.25	0.008	10	3
	1QCA	FUA	12	11	0.33	0.003	8	0
PKT2	4YKA	TYC	12	11	0.36	0.002	11	0
	4J93	0OE	10	10	0.30	0.0003	10	2
PKT3	2XZG	VH1	13	12	0.61	N/A	5	0
	4G55	VH2	12	11	0.61	N/A	3	0
PKT4	4MSL	2ET	15	11	0.50	N/A	4	1

N_pkt: Number of the template PDB amino acids in contact with its ligand.

N_aligned: Number of the amino acids that are aligned to Myocilin’s structure.

N_pred: Number of predictions from the NCI diversity set.

N_hit: Number of cases showing a positive thermal shift.