| Compound ID | JOH-MSK-1f2dff76-1 |
| ΔG / kcal M-1 | −9.6 ± 0.2 |
| pIC50 | 7.0 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN614 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-1f2dff76-1_1 |
|
−0.8 ± 0.3 |
|
|
|
|||
| RUN619 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-1f2dff76-1_2 |
|
0.1 ± 0.2 |
|
|
|
|||
