| Compound ID | EDJ-MED-4138fde9-7 |
| ΔG / kcal M-1 | 6.3 ± 0.9 |
| pIC50 | −4.6 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1858 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-7_1 |
|
13.5 ± 1.0 |
|
|
|
|||
| RUN1861 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-7_1 |
|
15.3 ± 0.9 |
|
|
|
|||
| RUN1859 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-7_1 |
|
15.9 ± 1.0 |
|
|
|
|||
