| Compound ID | EDJ-MED-b6c6ee2b-3 |
| ΔG / kcal M-1 | 3.2 ± 0.8 |
| pIC50 | −2.3 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1841 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-3_1 |
|
4 ± 1 |
|
|
|
|||
| RUN1844 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-b6c6ee2b-3_1 |
|
12.8 ± 0.8 |
|
|
|
|||
