| Compound ID | JOH-MSK-1f2dff76-1 |
| ΔG / kcal M-1 | −11.0 ± 0.6 |
| pIC50 | 8.0 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN133 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-1_1 |
|
−3.4 ± 0.5 |
|
|
|
|||
| RUN130 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-1_1 |
|
−3.3 ± 0.6 |
|
|
|
|||
| RUN132 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-1f2dff76-1_2 |
|
−0.9 ± 0.4 |
|
|
|
|||
