| Compound ID | EDJ-MED-40e596c8-2 |
| ΔG / kcal M-1 | −8.2 ± 0.8 |
| pIC50 | 5.9 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN518 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-2_1 |
|
−2.0 ± 0.9 |
|
|
|
|||
| RUN516 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-2_1 |
|
−1.7 ± 0.9 |
|
|
|
|||
| RUN514 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-2_1 |
|
−0.9 ± 0.9 |
|
|
|
|||
| RUN515 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-2_2 |
|
−0.4 ± 0.6 |
|
|
|
|||
| RUN520 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-2_2 |
|
1.5 ± 0.7 |
|
|
|
|||