| Compound ID | EDJ-MED-40e596c8-1 |
| ΔG / kcal M-1 | −9.9 ± 0.5 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1251 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-1_2 |
|
−0.7 ± 0.5 |
|
|
|
|||
| RUN1253 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-1_2 |
|
−0.6 ± 0.5 |
|
|
|
|||
| RUN1250 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-1_1 |
|
−0.6 ± 0.8 |
|
|
|
|||
| RUN1248 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-1_1 |
|
1.6 ± 0.6 |
|
|
|
|||
| RUN1252 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-1_1 |
|
2.6 ± 0.8 |
|
|
|
|||