| Compound ID | MAT-POS-1a788f51-3 |
| ΔG / kcal M-1 | 5 ± 1 |
| pIC50 | −3.7 ± 0.8 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2095 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-1a788f51-3_1 |
|
10 ± 1 |
|
|
|
|||
| RUN2097 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-1a788f51-3_1 |
|
15 ± 1 |
|
|
|
|||
