| Compound ID | JOH-MSK-1f2dff76-1 |
| ΔG / kcal M-1 | −7.6 ± 0.5 |
| pIC50 | 5.5 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1218 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-1_1 |
|
0.2 ± 0.8 |
|
|
|
|||
| RUN1220 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-1_2 |
|
1.1 ± 0.6 |
|
|
|
|||
| RUN1219 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-1_1 |
|
2.9 ± 0.8 |
|
|
|
|||
