| Compound ID | EDJ-MED-59d5ca70-2 |
| ΔG / kcal M-1 | −7.7 ± 0.7 |
| pIC50 | 5.6 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1733 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-59d5ca70-2_2 |
|
0.7 ± 0.8 |
|
|
|
|||
| RUN1732 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-59d5ca70-2_1 |
|
2.2 ± 0.5 |
|
|
|
|||
| RUN1726 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-59d5ca70-2_1 |
|
2.5 ± 0.3 |
|
|
|
|||
| RUN1730 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-59d5ca70-2_1 |
|
3.2 ± 0.4 |
|
|
|
|||
