Table 1.
Compounds with their binding affinity predicted by ADV, binding energy predicted by AD and Ki value predicted by AD
| Compounds | *AVD score kcal/mol | #AD score kcal/mol | Ki (μM) | Compounds | *AVD score kcal/mol | #AD score kcal/mol | Ki (μM) |
|---|---|---|---|---|---|---|---|
| Remdesivir | -7.0 | -7.14 | 5.86 | 16 | -6.5 | -8.23 | 0.9276 |
| Vortioxetine | -6.3 | -7.41 | 3.70 | 17 | -7.8 | -8.02 | 1.33 |
| 1 | -6.4 | -7.6 | 2.69 | 18 | -6.4 | -7.41 | 3.70 |
| 2 | -6.3 | -7.6 | 2.68 | 19 | -7.8 | -8.65 | 0.4566 |
| 3 | -6.0 | -8.0 | 1.38 | 20 | -6.5 | 8.04 | 1.28 |
| 4 | -6.1 | -8.34 | 0.7697 | 21 | -7.1 | -8.40 | 0.6962 |
| 5 | -5.8 | -7.9 | 1.61 | 22 | -6.7 | 6.16 | 30.5 |
| 6 | -6.5 | -8.53 | 0.5589 | 23 | -6.3 | -7.02 | 7.15 |
| 7 | -6.7 | -7.6 | 2.47 | 24 | -6.3 | -7.91 | 1.59 |
| 8 | -6.0 | -7.74 | 2.12 | 25 | -6.2 | -7.4 | 3.77 |
| 9 | -6.2 | -7.14 | 5.84 | 26 | -7.5 | -8.41 | 0.6846 |
| 10 | -6.1 | -6.30 | 24.10 | 27 | -7.3# | -7.40 | 3.77 |
| 11 | -6.1 | -7.01 | 7.27 | 28 | -7.6 | -9.26 | 0.1630 |
| 12 | -6.9 | -7.83 | 1.82 | 29 | -7.1 | -8.59 | 0.5052 |
| 13 | -6.8 | 8.19 | 0.9924 | 30 | -7.1# | -9.07 | 0.2247 |
| 14 | -6.6 | -7.57 | 2.83 | 31 | -6.5 | -8.19 | 0.9924 |
| 15 | -7.4 | -8.63 | 0.4757 | 32 | -7.5 | -8.29 | 0.8383 |
#: Binds outside the binding site