| Compound ID | EDJ-MED-4138fde9-5 |
| ΔG / kcal M-1 | 1.9 ± 0.7 |
| pIC50 | −1.4 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2016 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-5_1 |
|
9.3 ± 0.9 |
|
|
|
|||
| RUN2013 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-5_1 |
|
11.4 ± 0.7 |
|
|
|
|||
