Table 7.
Minimum RMSD values for different ligand (KKK, 453) conformations
| Ligand conformations | Minimum RMSD (Å) with our method | AutoDock Vina minimum RMSD (Å) |
|---|---|---|
| KKK-1 | 1.71 | 4.74 |
| KKK-2 | 1.69 | 4.66 |
| KKK-3 | 1.37 | 4.75 |
| KKK-4 | 1.56 | 5.55 |
| KKK-5 | 2.11 | 4.52 |
| KKK-6 | 2.28 | 4.88 |
| KKK-7 | 2.67 | 6.32 |
| KKK-8 | 2.19 | 4.7 |
| KKK-9 | 2.32 | 4.53 |
| KKK-10 | 2.28 | 4.8 |
| KKK-11 | 2.02 | 4.97 |
| KKK-12 | 2.07 | 5.5 |
| KKK-13 | 2.29 | 6.5 |
| KKK-14 | 1.58 | 4.67 |
| KKK-15 | 2.14 | 5.98 |
| 453-1 | 2.26 | 2.40 |
| 453-2 | 2.21 | 2.61 |
| 453-3 | 2.61 | 2.25 |
| 453-4 | 2.80 | 3.0 |
| 453-5 | 2.21 | 2.70 |
| 453-6 | 2.69 | 1.88 |
| 453-7 | 3.38 | 3.13 |
| 453-8 | 2.28 | 2.40 |
| 453-9 | 1.98 | 2.29 |
| 453-10 | 2.18 | 3.12 |
| 453-11 | 2.70 | 2.62 |
| 453-12 | 3.15 | 3.67 |
| 453-13 | 2.66 | 2.80 |
| 453-14 | 3.20 | 2.83 |
| 453-15 | 3.11 | 2.50 |