Table 1. Virtual screen AUC ROC values corresponding to nine protein targets and five distinct docking programs/scoring functions. a.
NNScore 1.0 | NNScore 2.0 | AutoDockFast | AutoDockRigorous | Vina | |
---|---|---|---|---|---|
AChE | 0.55 | 0.57 | 0.48 | 0.53 | 0.67 |
COX-2 | 0.74 | 0.49 | 0.38 | 0.43 | 0.31 |
DHFR | 0.72 | 0.83 | 0.83 | 0.95 | 0.76 |
EGFr | 0.47 | 0.51 | 0.51 | 0.49 | 0.61 |
FGFr1 | 0.58 | 0.55 | 0.41 | 0.35 | 0.46 |
FXa | 0.76 | 0.52 | 0.44 | 0.47 | 0.63 |
P38 | 0.75 | 0.58 | 0.40 | 0.37 | 0.54 |
PDGFrb | 0.60 | 0.62 | 0.50 | 0.36 | 0.53 |
SRC | 0.58 | 0.63 | 0.65 | 0.58 | 0.69 |
Average | 0.64 | 0.59 | 0.51 | 0.50 | 0.58 |
Italic indicates ROC AUC less than 0.5. Bold indicates that the given docking program/scoring function is best suited to the corresponding receptor.