| Compound ID | MAT-POS-e48723dc-1 |
| ΔG / kcal M-1 | −10.6 ± 0.5 |
| pIC50 | 7.7 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN341 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e48723dc-1_1 |
|
−4.5 ± 0.4 |
|
|
|
|||
| RUN342 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e48723dc-1_1 |
|
−2.9 ± 0.5 |
|
|
|
|||
