| Compound ID | JOH-MSK-51c67e7d-1 |
| ΔG / kcal M-1 | −7.64 ± 0.09 |
| pIC50 | 5.57 ± 0.06 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN44 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-51c67e7d-1_1 |
|
1.4 ± 0.1 |
|
|
|
|||
| RUN47 | VLA-UCB-50c39ae8-2_1 |
|
JOH-MSK-51c67e7d-1_2 |
|
1.50 ± 0.08 |
|
|
|
|||
