| Compound ID | VLA-UNK-e334495f-2 |
| ΔG / kcal M-1 | −8.0 ± 0.8 |
| pIC50 | 5.8 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1712 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-2_1 |
|
−0.9 ± 1.0 |
|
|
|
|||
| RUN1706 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-2_1 |
|
1.6 ± 0.8 |
|
|
|
|||
