| Compound ID | EDJ-MED-40e596c8-3 |
| ΔG / kcal M-1 | −7.2 ± 0.5 |
| pIC50 | 5.2 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1491 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-3_1 |
|
1.2 ± 0.7 |
|
|
|
|||
| RUN1492 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-3_2 |
|
1.2 ± 0.7 |
|
|
|
|||
| RUN1488 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-3_1 |
|
1.5 ± 0.8 |
|
|
|
|||
| RUN1494 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-3_2 |
|
2.2 ± 0.6 |
|
|
|
|||
| RUN1495 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-3_1 |
|
2.6 ± 1.0 |
|
|
|
|||
