Table 4.
ROC AUC for different docking and scoring function combinations in RNA virtual screening study.
| Initial docking & scoring function | Rescoring function | Bacterial rRNA A-site (1J7T) | Lysine riboswitch (3DIL) | |||
|---|---|---|---|---|---|---|
|
|
|
|||||
| Aminoglycosides 1 | Zhou dataset 1 | Foloppe dataset 1 | 7 known inhibitors 1 | 7 known inhibitors 2 | ||
| GOLD:GOLD Fitness | None | 1.0 | 1.0 | 0.58 | 0.97 | 0.82 |
| rDock:rDock_solv | None | 1.0 | 1.0 | 0.61 | 0.999 | 0.86 |
| GOLD:GOLD Fitness | ASP | NA | NA | 0.50 | 0.98 | 0.51 |
| GOLD:GOLD Fitness | rDock_solv | NA | NA | 0.68 | 0.998 | 0.86 |
| GOLD:GOLD Fitness | AutoDock4.1 Score | NA | NA | 0.64 | 0.77 | NA |
| GOLD:GOLD Fitness | iMDLScore1 | NA | NA | 0.58 | 0.66 | NA |
| GOLD:GOLD Fitness | iMDLScore2 | NA | NA | 0.69 | 0.92 | 0.51 |
| rDock:rDock_solv | AutoDock4.1 Score | NA | NA | 0.67 | 0.46 | NA |
| rDock:rDock_solv | iMDLScore1 | NA | NA | 0.61 | 0.33 | NA |
| rDock:rDock_solv | iMDLScore2 | NA | NA | 0.74 | 0.81 | 0.51 |
1
The decoy set was MayBridge dataset
2
The decoy set was seven known lysine analogs inactive to lysine riboswitch