| Compound ID | MAT-POS-50a80394-2 |
| ΔG / kcal M-1 | −9.9 ± 0.7 |
| pIC50 | 7.2 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1827 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-2_3 |
|
−1.6 ± 0.8 |
|
|
|
|||
| RUN1835 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-2_4 |
|
0.5 ± 0.6 |
|
|
|
|||
| RUN1830 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-2_2 |
|
0.9 ± 0.5 |
|
|
|
|||
| RUN1824 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-2_1 |
|
3.0 ± 0.3 |
|
|
|
|||
