| Compound ID | VLA-UCB-34f3ed0c-21 |
| ΔG / kcal M-1 | −12.3 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN0 | MAT-POS-b3e365b9-1_1 |
|
VLA-UCB-34f3ed0c-21_2 |
|
−2.8 ± 0.4 |
|
|
||||
| RUN27 | MAT-POS-b3e365b9-1_1 |
|
VLA-UCB-34f3ed0c-21_1 |
|
−2.1 ± 0.3 |
|
|
||||