Table 1.

Chemical structure, PDB code of the ligand-bound structure, and the three-character PDB designation and LE of all ligands considered

Target	Core structure	PDB	LIG LE	Extended structure	PDB	LIG LE
DPPIV		1n1m	a3m 0.66		2fjp	s14 0.37
Thrombin		2c90 2c93	c1m 0.40 c4m 0.25		2c8w	c7m 0.31
HSP90 open		2jjc	lga N/A		2qg0 2qg2	a94 0.31 a91 0.29
HSP90 closed		2bt0	ct5 0.35		2bsm	bsm 0.39
Urokinase		1fv9	172 0.46		1gjc	130 0.45
CDK2		1wcc	cig 0.60		1h1s 2g9x	4sp 0.41 nu5 0.30
TGT		1s39	aqo 0.65		3ge7 3c2n	afq 0.46 ckr 0.47
MetAp2		2adu	r20 0.89		2oaz	i96 0.55
BACE		2ohm	8ap 0.32		2ohu	ip7 0.27
nNOS		1qwc	14w 0.55		1qw6	3ar 0.67
COX1		1eqg	ibp 0.51		1eqh	fbp 0.59