| Compound ID | EDJ-MED-dfa1d800-5 |
| ΔG / kcal M-1 | −6.4 ± 0.4 |
| pIC50 | 4.7 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2115 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-5_1 |
|
−2.3 ± 0.7 |
|
|
|
|||
| RUN2112 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-5_1 |
|
−1.6 ± 0.5 |
|
|
|
|||
| RUN2113 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-dfa1d800-5_1 |
|
3.0 ± 0.4 |
|
|
|
|||
