| Compound ID | LUO-POS-f7b1afe6-2 |
| ΔG / kcal M-1 | −3 ± 1 |
| pIC50 | 2.0 ± 0.8 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN769 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-f7b1afe6-2_1 |
|
4.6 ± 1.0 |
|
|
|
|||
| RUN770 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-f7b1afe6-2_1 |
|
5 ± 1 |
|
|
|
|||
