| Compound ID | MAT-POS-50a80394-4 |
| ΔG / kcal M-1 | −8.6 ± 0.2 |
| pIC50 | 6.3 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN104 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-4_2 |
|
0.0 ± 0.2 |
|
|
|
|||
| RUN100 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-4_1 |
|
2.8 ± 0.2 |
|
|
|
|||
