| Compound ID | VLA-UNK-e334495f-1 |
| ΔG / kcal M-1 | −7.4 ± 0.8 |
| pIC50 | 5.4 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN621 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-1_1 |
|
−0.8 ± 0.9 |
|
|
|
|||
| RUN618 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-e334495f-1_1 |
|
0.3 ± 0.8 |
|
|
|
|||
