| Compound ID | EDJ-MED-33064c06-16 |
| ΔG / kcal M-1 | −9.8 ± 0.4 |
| pIC50 | 7.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1803 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-33064c06-16_1 |
|
−2.9 ± 0.6 |
|
|
|
|||
| RUN1798 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-33064c06-16_1 |
|
−0.7 ± 0.6 |
|
|
|
|||
| RUN1801 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-33064c06-16_1 |
|
−0.4 ± 0.5 |
|
|
|
|||
| RUN1804 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-33064c06-16_2 |
|
2.2 ± 0.5 |
|
|
|
|||
