| Compound ID | MAT-POS-50a80394-5 |
| ΔG / kcal M-1 | −6.7 ± 0.2 |
| pIC50 | 4.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN165 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-5_2 |
|
1.7 ± 0.3 |
|
|
|
|||
| RUN175 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-5_4 |
|
2.8 ± 0.2 |
|
|
|
|||
| RUN172 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-5_1 |
|
3.5 ± 0.3 |
|
|
|
|||
| RUN173 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-5_3 |
|
4.3 ± 0.2 |
|
|
|
|||
