| Compound ID | EDJ-MED-468565e0-3 |
| ΔG / kcal M-1 | 2.4 ± 0.9 |
| pIC50 | −1.7 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1078 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-3_1 |
|
0 ± 1 |
|
|
|
|||
| RUN1077 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-3_1 |
|
5.6 ± 0.8 |
|
|
|
|||
| RUN1079 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-468565e0-3_1 |
|
9.9 ± 1.0 |
|
|
|
|||
