| Compound ID | EDJ-MED-6b23330e-4 |
| ΔG / kcal M-1 | −10.5 ± 0.4 |
| pIC50 | 7.7 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN498 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-4_1 |
|
−3.9 ± 0.8 |
|
|
|
|||
| RUN497 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-4_2 |
|
−3.5 ± 0.5 |
|
|
|
|||
| RUN495 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-4_1 |
|
−2.7 ± 0.6 |
|
|
|
|||
| RUN493 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-6b23330e-4_1 |
|
−2.5 ± 0.7 |
|
|
|
|||
