| Compound ID | MAT-POS-50a80394-6 |
| ΔG / kcal M-1 | −8.5 ± 0.3 |
| pIC50 | 6.2 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1681 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_1 |
|
−0.1 ± 0.4 |
|
|
|
|||
| RUN1675 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_4 |
|
0.7 ± 0.3 |
|
|
|
|||
| RUN1684 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_3 |
|
2.0 ± 0.3 |
|
|
|
|||
| RUN1683 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-6_2 |
|
2.5 ± 0.3 |
|
|
|
|||
