| Compound ID | JOH-MSK-cef8a2bc-1 |
| ΔG / kcal M-1 | −5.2 ± 0.3 |
| pIC50 | 3.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1018 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-cef8a2bc-1_2 |
|
3.7 ± 0.4 |
|
|
|
|||
| RUN1004 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-cef8a2bc-1_1 |
|
4.1 ± 0.5 |
|
|
|
|||
