| Compound ID | JOH-MSK-b735e33c-1 |
| ΔG / kcal M-1 | −9.5 ± 0.1 |
| pIC50 | 6.95 ± 0.10 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN241 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-b735e33c-1_1 |
|
−0.7 ± 0.2 |
|
|
|
|||
| RUN240 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-b735e33c-1_2 |
|
−0.0 ± 0.2 |
|
|
|
|||
