| Compound ID | EDJ-MED-40e596c8-3 |
| ΔG / kcal M-1 | −8.4 ± 0.5 |
| pIC50 | 6.1 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN408 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-3_1 |
|
−3.2 ± 0.9 |
|
|
|
|||
| RUN402 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-3_1 |
|
−1.8 ± 0.7 |
|
|
|
|||
| RUN406 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-3_2 |
|
−0.9 ± 0.8 |
|
|
|
|||
| RUN401 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-3_1 |
|
−0.9 ± 0.7 |
|
|
|
|||
| RUN403 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-40e596c8-3_2 |
|
−0.3 ± 0.6 |
|
|
|
|||