| Compound ID | JOH-MSK-51c67e7d-1 |
| ΔG / kcal M-1 | −6.0 ± 0.4 |
| pIC50 | 4.4 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1115 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-51c67e7d-1_1 |
|
1.0 ± 0.6 |
|
|
|
|||
| RUN1117 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-51c67e7d-1_2 |
|
3.4 ± 0.4 |
|
|
|
|||
| RUN1114 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-51c67e7d-1_1 |
|
5.9 ± 0.4 |
|
|
|
|||
