| Compound ID | VLA-UNK-3a43cd95-3 |
| ΔG / kcal M-1 | −6.8 ± 0.2 |
| pIC50 | 4.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN15 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-3a43cd95-3_1 |
|
1.0 ± 0.2 |
|
|
|
|||
