| Compound ID | JOH-MSK-51c67e7d-1 |
| ΔG / kcal M-1 | −6.78 ± 0.09 |
| pIC50 | 4.94 ± 0.07 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1021 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-51c67e7d-1_2 |
|
2.10 ± 0.10 |
|
|
|
|||
| RUN1018 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-51c67e7d-1_1 |
|
2.6 ± 0.2 |
|
|
|
|||
