| Compound ID | JOH-MSK-51c67e7d-2 |
| ΔG / kcal M-1 | −7.83 ± 0.09 |
| pIC50 | 5.71 ± 0.07 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN532 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-51c67e7d-2_1 |
|
1.2 ± 0.1 |
|
|
|
|||
| RUN535 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-51c67e7d-2_2 |
|
1.29 ± 0.10 |
|
|
|
|||
