Table 2 Accuracy assessments in the e-FReDock scientific workflow for InhA’s known inhibitors
PDB ID | Ligand | Proc. Snap. (%) | TOP10 (%) | TOP20 (%) | TOP30 (%) | TOP100 (%) | TOP200 (%) |
|---|---|---|---|---|---|---|---|
1P44 | GEQ | 48.92 | 100.00 | 95.00 | 93.00 | 86.00 | 86.00 |
2B35 | TCL | 50.67 | 80.00 | 55.00 | 60.00 | 75.00 | 80.00 |
2B36 | 5PP | 50.97 | 60.00 | 70.00 | 66.00 | 67.00 | 73.00 |
2B37 | 8PS | 49.72 | 60.00 | 60.00 | 60.00 | 78.00 | 79.50 |
2H7I | 566 | 52.33 | 80.00 | 90.00 | 83.00 | 79.00 | 78.00 |
2H7L | 665 | 50.62 | 100.00 | 100.00 | 100.00 | 98.00 | 98.00 |
2H7M | 641 | 47.75 | 100.00 | 100.00 | 100.00 | 100.00 | 100.00 |
2H7N | 744 | 50.65 | 100.00 | 100.00 | 100.00 | 97.00 | 97.00 |
2H7P | 468 | 49.84 | 90.00 | 95.00 | 83.00 | 82.00 | 82.00 |
3FNE | 8PC | 52.46 | 90.00 | 90.00 | 93.00 | 90.00 | 88.00 |
3FNH | JPJ | 47.89 | 100.00 | 100.00 | 100.00 | 96.00 | 93.00 |
2NSD | 4PI | 53.61 | 100.00 | 95.00 | 96.00 | 97.00 | 96.00 |
Average | - | 50.45 | 88.83 | 87.50 | 86.17 | 87.08 | 87.54 |