Table 4.
Trajectory cluster analysis- PubChem Compounds
| Compound ID | Cluster no. | Cluster size | MMGBSA_dG_Bind (kcal/mol) |
|---|---|---|---|
| CID2404 | 1 | 53 | −25.64 |
| 2 | 148 | −26.70 | |
| CID9890128 | 1 | 31 | −17.87 |
| 2 | 45 | −33.05 | |
| 3 | 125 | 0.01 |
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