| Compound ID | MAT-POS-50a80394-3 |
| ΔG / kcal M-1 | −8.2 ± 0.3 |
| pIC50 | 6.0 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN880 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_2 |
|
0.3 ± 0.4 |
|
|
|
|||
| RUN884 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_3 |
|
0.9 ± 0.5 |
|
|
|
|||
| RUN885 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_4 |
|
1.4 ± 0.5 |
|
|
|
|||
| RUN872 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_1 |
|
3.8 ± 0.4 |
|
|
|
|||
