| Compound ID | JOH-MSK-cef8a2bc-1 |
| ΔG / kcal M-1 | −10.9 ± 0.3 |
| pIC50 | 7.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN324 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-cef8a2bc-1_1 |
|
−2.2 ± 0.3 |
|
|
|
|||
| RUN338 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-cef8a2bc-1_2 |
|
0.6 ± 0.4 |
|
|
|
|||
