Table 5 Performance of the selective docking-based virtual screening method using AutoDock Vina evaluated against 12 different ligands, obtained from PDB and ZINC databases
PDB ID | Ligand | Proc. Snap. (%) | TOP10 (%) | TOP20 (%) | TOP30 (%) | TOP100 (%) | TOP200 (%) |
|---|---|---|---|---|---|---|---|
2B36 | 5PP | 45.00 | 100.00 | 100.00 | 96.00 | 91.00 | 94.00 |
2B37 | 8PS | 53.00 | 100.00 | 95.00 | 96.00 | 96.00 | 95.00 |
2H7M | 641 | 54.00 | 90.00 | 90.00 | 93.00 | 88.00 | 88.00 |
2B35 | TCL | 64.00 | 80.00 | 90.00 | 83.00 | 88.00 | 88.00 |
- | 53364786 | 68.00 | 100.00 | 95.00 | 96.00 | 97.00 | 95.00 |
- | 34378053 | 52.00 | 100.00 | 95.00 | 96.00 | 94.00 | 93.00 |
- | 39923320 | 64.00 | 70.00 | 70.00 | 76.00 | 81.00 | 82.00 |
- | 63479935 | 53.00 | 80.00 | 85.00 | 76.00 | 59.00 | 54.00 |
- | 64074412 | 61.00 | 90.00 | 80.00 | 80.00 | 79.00 | 79.00 |
- | 89608939 | 49.00 | 70.00 | 60.00 | 56.00 | 60.00 | 59.00 |
- | 9522091 | 49.00 | 100.00 | 95.00 | 96.00 | 89.00 | 84.00 |
- | 20836860 | 64.00 | 100.00 | 90.00 | 93.00 | 94.00 | 94.00 |
Average | - | 56.33 | 90.00 | 87.08 | 86.42 | 84.67 | 83.58 |