Correlation between Virtual Screening Performance and Binding Site Descriptors of Protein Targets

Table 1

Data set characteristics.

Abbreviation used in DUD-E	Target name	PDB code	Number of ligands	Number of decoys
ADA	Adenosine deaminase	2E1W	93	5444
AKT2	Serine/threonine-protein kinase AKT2	3D0E	116	6891
COMT	Catechol O-methyltransferase	3BWM	41	3846
CP2C9	Cytochrome P450 2C9	1R9O	120	7435
CXCR4	C-X-C chemokine receptor type 4	3ODU	40	3406
DEF	E. coli peptide deformylase complexed with antibiotic actinonin	1LRU	102	5686
FA7	Coagulation factor VII	1W7X	114	6239
FKB1A	FK506-binding protein 1A	1J4H	111	5797
GLCM	Beta-glucocerebrosidase	2V3F	54	3799
GRIK1	Glutamate receptor ionotropic kainate 1	1VSO	101	6540
HS90A	Heat shock protein HSP 90-alpha	1UYG	88	4848
HXK4	Hexokinase type IV (human pancreatic glucokinase in complex with glucose and activator)	3F9M	91	4692
INHA	Enoyl-[acyl-carrier-protein] reductase (Mycobacterium tuberculosis enoyl reductase)	2H7L	43	2297
KIF11	Kinesin-like protein 1	3CJO	116	6844
KITH	Stem cell growth factor receptor (KIT kinase domain in complex with sunitinib)	2B8T	57	2850
MAPK2	MAP kinase-activated protein kinase 2	3M2W	101	6144
MCR	Mineralocorticoid receptor	2AA2	90	4835
MK01	MAP kinase ERK2	2OJG	79	4548
MK10	c-Jun N-terminal kinase 3 (mitogen-activated protein kinase 10)	2ZDT	104	6593
NOS1	Nitric-oxide synthase, brain	1QW6	100	8037
NRAM	Neuraminidase (influenza virus neuraminidase)	1B9V	98	6196
PA2GA	Phospholipase A2 group IIA	1KVO	99	5143
PLK1	Serine/threonine-protein kinase PLK1	2OWB	107	6794
PUR2	GAR transformylase	1NJS	50	2694
PYGM	Muscle glycogen phosphorylase	1C8K	77	3940
PYRD	Dihydroorotate dehydrogenase	1D3G	111	6443
RENI	Renin	3G6Z	104	6954
ROCK1	Rho-associated protein kinase 1	2ETR	100	6293
SAHH	Adenosylhomocysteinase	1LI4	62	3438
THB	Thyroid hormone receptor beta-1	1Q4X	103	7349
TYSY	Thymidylate synthase	1SYN	109	6732
WEE1	Serine/threonine-protein kinase WEE1	3BIZ	102	6135
XIAP	Inhibitor of apoptosis protein 3	3HL5	100	5143