| Compound ID | MAT-POS-50a80394-4 |
| ΔG / kcal M-1 | −8.7 ± 0.2 |
| pIC50 | 6.3 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1583 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-4_2 |
|
−0.4 ± 0.2 |
|
|
|
|||
| RUN1585 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-4_4 |
|
1.9 ± 0.2 |
|
|
|
|||
| RUN1582 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-4_1 |
|
2.1 ± 0.3 |
|
|
|
|||
| RUN1580 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-4_3 |
|
3.2 ± 0.4 |
|
|
|
|||
