Table 4 Docking results for all ligands
NO. of structures | Binding Energy | Ligand Efficiency | Ki (μM) | Intermol Energy | VdW Energy | Elec. Energy | |
|---|---|---|---|---|---|---|---|
Control | 64 | -7.34 | -0.82 | 4.17 | -9.43 | -4.09 | -5.34 |
1 | 51 | -5.13 | -0.24 | 175.07 | -6.91 | -5.39 | -1.53 |
2a | 282 | -4.01 | -0.11 | 1150 | -6.69 | -5.71 | -0.98 |
2b | 102 | -3.37 | -0.09 | 3400 | -6.05 | -5.35 | -0.7 |
3 | 92 | -4.04 | -0.17 | 1090 | -5.83 | -5.58 | -0.25 |
4 | 180 | -4.82 | -0.24 | 295.42 | -6.01 | -5.34 | -0.67 |
5 | 95 | -6.2 | -0.16 | 28.66 | -7.99 | -3.89 | -4.1 |
6 | 58 | -3.23 | -0.12 | 4300 | -4.42 | -4.26 | -0.16 |
7a | 142 | -3.93 | -0.28 | 1310 | -5.72 | -4.78 | -0.95 |
7b | 130 | -3.89 | -0.28 | 1410 | -5.38 | -4.39 | -0.99 |
8 | 500 | -0.83 | -0.03 | 246,720 | -4.41 | -4.25 | -0.16 |