| Compound ID | VLA-UCB-1dbca3b4-1 |
| ΔG / kcal M-1 | −6.8 ± 0.4 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN241 | ADA-UCB-6c2cb422-1_1 |
|
VLA-UCB-1dbca3b4-1_1 |
|
2.2 ± 0.4 |
|
|
||||
| RUN239 | ADA-UCB-6c2cb422-1_1 |
|
VLA-UCB-1dbca3b4-1_2 |
|
4.3 ± 0.4 |
|
|
||||