| Compound ID | MAT-POS-50a80394-2 |
| ΔG / kcal M-1 | −11.4 ± 0.4 |
| pIC50 | 8.3 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1337 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-2_1 |
|
−3.1 ± 0.5 |
|
|
|
|||
| RUN1348 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-2_4 |
|
−2.0 ± 0.6 |
|
|
|
|||
| RUN1343 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-2_2 |
|
−1.5 ± 0.6 |
|
|
|
|||
| RUN1340 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-2_3 |
|
0.9 ± 0.7 |
|
|
|
|||
