| Compound ID | JOH-MSK-1f2dff76-2 |
| ΔG / kcal M-1 | −6.2 ± 0.4 |
| pIC50 | 4.5 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1226 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-2_2 |
|
2.6 ± 0.7 |
|
|
|
|||
| RUN1221 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-2_1 |
|
4.0 ± 0.4 |
|
|
|
|||
| RUN1222 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-2_1 |
|
4.2 ± 0.4 |
|
|
|
|||
