International Journal of Medicinal Chemistry / 2018 / Article / Tab 6

Research Article

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

Table 6

Difference between calculated AUC of the ROC curve after rescoring with DrugScore and original AUC of the ROC curve for each target (statistically significant changes).

Receptor

THB−0.2876
MK01−0.1738
COMT−0.1625
TYSY−0.1491
WEE1−0.1083
MK10−0.0929
AKT2−0.0787
ROCK1−0.0715
NOS1−0.0641
CP2C9−0.0605
PYRD−0.0582
CXCR4−0.0569
KIF11−0.0518
GRIK1−0.0467
FA7−0.0403
FKB1A−0.036
PYGM−0.0327
ADA−0.02
KITH0.0107
INHA0.0262
SAHH0.0303
PUR20.0364
PLK10.0492
GLCM0.062
HX40.0753
NRAM0.0812
PA2GA0.0854
DEF0.0906
MCR0.1411
HS90A0.1439
XIAP0.1577
RENI0.1605

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