| Compound ID | LUO-POS-e1dab717-12 |
| ΔG / kcal M-1 | −9.9 ± 0.6 |
| pIC50 | 7.2 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN619 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-12_1 |
|
−4.5 ± 0.6 |
|
|
|
|||
| RUN617 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-12_1 |
|
−2.4 ± 0.6 |
|
|
|
|||
