| Compound ID | MAT-POS-1a788f51-2 |
| ΔG / kcal M-1 | −3.9 ± 0.9 |
| pIC50 | 2.8 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2038 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-1a788f51-2_1 |
|
1.7 ± 0.9 |
|
|
|
|||
| RUN2041 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-1a788f51-2_1 |
|
5.6 ± 0.9 |
|
|
|
|||
