| Compound ID | MAT-POS-50a80394-3 |
| ΔG / kcal M-1 | −10.7 ± 0.5 |
| pIC50 | 7.8 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1372 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_4 |
|
−2.2 ± 0.7 |
|
|
|
|||
| RUN1371 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_3 |
|
−1.7 ± 0.5 |
|
|
|
|||
| RUN1367 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_2 |
|
−0.7 ± 0.5 |
|
|
|
|||
| RUN1359 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_1 |
|
2.4 ± 0.6 |
|
|
|
|||
