| Compound ID | MAT-POS-50a80394-3 |
| ΔG / kcal M-1 | −9.6 ± 0.3 |
| pIC50 | 7.0 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN397 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_3 |
|
−1.2 ± 0.4 |
|
|
|
|||
| RUN393 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_2 |
|
−0.3 ± 0.4 |
|
|
|
|||
| RUN398 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_4 |
|
0.5 ± 0.4 |
|
|
|
|||
| RUN385 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-3_1 |
|
2.6 ± 0.6 |
|
|
|
|||
