International Journal of Medicinal Chemistry / 2018 / Article / Tab 1

Research Article

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

Table 1

Data set characteristics.

Abbreviation used in DUD-E Target namePDB codeNumber of ligandsNumber of decoys

ADAAdenosine deaminase 2E1W935444
AKT2Serine/threonine-protein kinase AKT2 3D0E1166891
COMTCatechol O-methyltransferase 3BWM413846
CP2C9Cytochrome P450 2C9 1R9O1207435
CXCR4C-X-C chemokine receptor type 4 3ODU403406
DEFE. coli peptide deformylase complexed with antibiotic actinonin 1LRU1025686
FA7Coagulation factor VII 1W7X1146239
FKB1AFK506-binding protein 1A 1J4H1115797
GLCMBeta-glucocerebrosidase 2V3F543799
GRIK1Glutamate receptor ionotropic kainate 1 1VSO1016540
HS90AHeat shock protein HSP 90-alpha 1UYG884848
HXK4Hexokinase type IV (human pancreatic glucokinase in complex with glucose and activator) 3F9M914692
INHAEnoyl-[acyl-carrier-protein] reductase (Mycobacterium tuberculosis enoyl reductase) 2H7L432297
KIF11Kinesin-like protein 1 3CJO1166844
KITHStem cell growth factor receptor (KIT kinase domain in complex with sunitinib) 2B8T572850
MAPK2MAP kinase-activated protein kinase 2 3M2W1016144
MCRMineralocorticoid receptor 2AA2904835
MK01MAP kinase ERK2 2OJG794548
MK10c-Jun N-terminal kinase 3 (mitogen-activated protein kinase 10) 2ZDT1046593
NOS1Nitric-oxide synthase, brain 1QW61008037
NRAMNeuraminidase (influenza virus neuraminidase) 1B9V986196
PA2GAPhospholipase A2 group IIA 1KVO995143
PLK1Serine/threonine-protein kinase PLK1 2OWB1076794
PUR2GAR transformylase 1NJS502694
PYGMMuscle glycogen phosphorylase 1C8K773940
PYRDDihydroorotate dehydrogenase 1D3G1116443
RENIRenin 3G6Z1046954
ROCK1Rho-associated protein kinase 1 2ETR1006293
SAHHAdenosylhomocysteinase 1LI4623438
THBThyroid hormone receptor beta-1 1Q4X1037349
TYSYThymidylate synthase1SYN1096732
WEE1Serine/threonine-protein kinase WEE1 3BIZ1026135
XIAPInhibitor of apoptosis protein 33HL51005143