| Compound ID | EDJ-MED-468565e0-2 |
| ΔG / kcal M-1 | −4.1 ± 0.7 |
| pIC50 | 3.0 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1056 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-2_1 |
|
−4.9 ± 0.9 |
|
|
|
|||
| RUN1055 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-2_1 |
|
−1.8 ± 1.0 |
|
|
|
|||
| RUN1057 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-2_1 |
|
1.1 ± 0.8 |
|
|
|
|||
| RUN1058 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-2_1 |
|
3.4 ± 0.8 |
|
|
|
|||
