| Compound ID | JOH-MSK-1f2dff76-2 |
| ΔG / kcal M-1 | −8.0 ± 0.2 |
| pIC50 | 5.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN136 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-2_2 |
|
−1.5 ± 0.3 |
|
|
|
|||
| RUN135 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-2_1 |
|
0.2 ± 0.3 |
|
|
|
|||
| RUN134 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-2_1 |
|
0.2 ± 0.4 |
|
|
|
|||
