| Compound ID | EDJ-MED-33064c06-5 |
| ΔG / kcal M-1 | −6.6 ± 0.6 |
| pIC50 | 4.8 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1987 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-33064c06-5_1 |
|
0.1 ± 0.6 |
|
|
|
|||
| RUN1984 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-33064c06-5_1 |
|
1.3 ± 0.5 |
|
|
|
|||
| RUN1986 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-33064c06-5_1 |
|
2.8 ± 0.6 |
|
|
|
|||
