| Compound ID | EDJ-MED-accc2c4d-2 |
| ΔG / kcal M-1 | −4.7 ± 0.9 |
| pIC50 | 3.4 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1463 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-accc2c4d-2_1 |
|
3.8 ± 1.0 |
|
|
|
|||
| RUN1457 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-accc2c4d-2_1 |
|
4.8 ± 0.9 |
|
|
|
|||
