Table 2 Re-docking results of different targets in different parameter sets of FlexX
Target | Ligand | Total Score | RMS-Value | Total Score | RMS-Value | Total Score | RMS- Value | Total Score | RMS-Value |
|---|---|---|---|---|---|---|---|---|---|
| Â | Â | 1 | Â | 2 | Â | 3 | Â | 4 | Â |
1Q4J_a | GTX | -24.33 | 3.68 | -20.99 | 7.53 | -20.15 | 6.94 | -25.93 | 7.11 |
1Q4J_b | GTX | -19.93 | 6.45 | -18.33 | 11.83 | -18.33 | 11.78 | -25.07 | 6.28 |
2BLC | CP7 | -13.47 | 4.88 | -14.09 | 4.78 | -12.53 | 4.45 | -14.43 | 4.78 |
2BL9 | CP6 | -13.657 | 4.71 | -12.50 | 6.17 | -13.65 | 4.71 | -12.50 | 6.17 |
Target | Ligand | Total Score | RMS-Value | Total Score | RMS-Value | Total Score | RMS- Value | Total Score | RMS-Value |
| Â | Â | 5 | Â | 6 | Â | 7 | Â | 8 | Â |
1J3K | WR9 | -24.33 | 3.68 | -23.91 | 1.81 | -23.75 | 2.21 | -26.41 | 3.14 |
1J3I | WR9 | -30.75 | 2.49 | -21.98 | 1.41 | -20.83 | 2.69 | -25.69 | 1.76 |