International Journal of Medicinal Chemistry / 2018 / Article / Tab 4

Research Article

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

Table 4

AUC of the ROC curve obtained with each scoring method for individual targets (: AutoDock Vina, : ChemScore, : DrugScore, and : AutoDock 4.2; sorted based on AutoDock Vina performance).


WEE10.9490.8280.8410.5550.9170.9090.9270.9150.8530.9160.9300.9100.8520.7760.800
FA70.9170.8900.8760.8780.9290.9360.9260.9270.9090.9350.9290.9200.9080.8970.898
MAPK20.8860.7750.7760.7170.8770.8500.8770.8880.8480.8610.8490.8910.8090.8260.823
KIF110.8580.8450.8060.8400.8600.8600.8560.8650.8460.8670.8520.8640.8420.8490.835
TYSY0.8470.6070.6980.7700.7810.7680.8200.7780.7260.7600.8220.8290.6750.7100.762
PYRD0.8260.7490.7680.7300.7910.8070.7950.7840.7670.8030.8170.7890.7780.7470.763
PUR20.8190.3930.8560.6910.7490.7620.8270.6670.7020.6410.8690.7770.6960.5570.801
MK010.8060.7670.6320.6290.7480.7770.7190.7740.7020.8160.7470.7480.7260.7210.639
AKT20.7780.7440.6990.8030.8010.7880.8100.7940.7950.7760.7860.8060.7650.7850.799
THB0.7770.4840.4900.5780.6320.6300.6650.7000.5040.6930.6700.7770.4800.5230.510
MK100.7460.7010.6530.5980.6940.7210.6820.6970.6660.7370.7160.6840.6920.6590.633
FKB1A0.6930.7550.6570.6680.7300.7450.6970.7340.7240.7550.7020.6900.7380.7360.676
INHA0.6880.6800.7150.6930.7190.7220.7190.7080.7120.7050.7230.7020.7120.6960.714
KITH0.6880.5320.6990.6210.6460.6550.6670.6280.6320.6310.6920.6540.6360.5920.658
SAHH0.6770.2900.7080.6150.5900.5750.7190.5160.5390.4780.7260.6850.5120.3910.694
ROCK10.6660.6600.5940.6540.6680.6620.6590.6780.6570.6800.6420.6740.6450.6660.641
CXCR40.6610.7260.6040.7230.7060.6870.6850.7290.7060.7180.6400.7120.6820.7350.681
XIAP0.6320.6760.7890.6780.7240.7390.7220.6810.7410.6690.7410.6680.7720.6940.742
RENI0.6200.6860.7810.5880.6940.7330.6880.6380.7070.6640.7420.6050.7590.6420.703
PLK10.6190.6280.6680.5480.6280.6530.6250.6050.6250.6290.6590.5880.6590.5920.620
CP2C90.6130.6040.5520.5630.5970.6070.5880.6050.5820.6220.5930.5970.5880.5870.564
PA2GA0.6070.7950.6920.8140.7910.7600.7680.7830.8120.7460.6960.7440.7710.8210.801
PYGM0.5940.5970.5610.4460.5610.5970.5430.5550.5400.6080.5830.5300.5880.5220.502
NOS10.5700.5510.5060.4920.5450.5450.5330.5700.5330.5700.5330.5690.5330.5510.506
DEF0.5410.2620.6320.5780.5020.4650.6020.4560.4850.3840.6020.5690.4270.4150.621
GRIK10.5380.4640.4920.4420.4830.5000.4930.4800.4600.5030.5180.4950.4800.4390.467
NRAM0.5260.5220.6080.4430.5370.5740.5370.4960.5370.5300.5810.4780.5890.4810.536
COMT0.5250.3710.3630.7360.5750.3980.6450.6460.5930.4310.4390.7500.3400.6880.690
ADA0.5200.3770.5000.4350.4380.4440.4790.4280.4170.4300.5090.4740.4160.3950.459
HX40.5150.5520.5900.5340.5500.5540.5490.5330.5630.5320.5550.5240.5730.5450.566
MCR0.4980.6560.6390.5630.6280.6340.5710.5890.6910.5840.5710.4950.6990.6650.634
GLCM0.4860.4710.5480.5410.5200.5060.5360.5060.5280.4840.5170.5200.5150.5070.559
HS90A0.2500.3210.3930.3690.3080.2900.2950.3160.3460.2700.2960.2940.3380.3100.378

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