| Compound ID | DAR-DIA-0f7b7cd9-8 |
| ΔG / kcal M-1 | −8.88 ± 0.07 |
| pIC50 | 6.47 ± 0.05 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN36 | VLA-UCB-50c39ae8-2_1 |
|
DAR-DIA-0f7b7cd9-8_1 |
|
0.20 ± 0.06 |
|
|
|
|||
