| Compound ID | EDJ-MED-7d88f880-3 |
| ΔG / kcal M-1 | −11.7 ± 0.6 |
| pIC50 | 8.5 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2030 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-7d88f880-3_2 |
|
−2.9 ± 0.7 |
|
|
|
|||
| RUN2029 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-7d88f880-3_2 |
|
−2.6 ± 0.6 |
|
|
|
|||
| RUN2031 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-7d88f880-3_1 |
|
−1.7 ± 0.8 |
|
|
|
|||
| RUN2028 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-7d88f880-3_1 |
|
−0.4 ± 0.6 |
|
|
|
|||
