| Compound ID | EDJ-MED-4138fde9-1 |
| ΔG / kcal M-1 | 4 ± 1 |
| pIC50 | −3.3 ± 0.8 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2037 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-1_1 |
|
13.4 ± 0.9 |
|
|
|
|||
| RUN2040 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-1_1 |
|
14 ± 1 |
|
|
|
|||
