| Compound ID | MAT-POS-50a80394-6 |
| ΔG / kcal M-1 | −6.9 ± 0.2 |
| pIC50 | 5.0 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN222 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_2 |
|
1.4 ± 0.2 |
|
|
|
|||
| RUN214 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_4 |
|
2.6 ± 0.4 |
|
|
|
|||
| RUN220 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_1 |
|
4.0 ± 0.3 |
|
|
|
|||
| RUN223 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_3 |
|
4.2 ± 0.4 |
|
|
|
|||
