| Compound ID | LUO-POS-e1dab717-16 |
| ΔG / kcal M-1 | −5.0 ± 1.0 |
| pIC50 | 3.6 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN768 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-16_1 |
|
−2.5 ± 1.0 |
|
|
|
|||
| RUN767 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-16_1 |
|
2.7 ± 1.0 |
|
|
|
|||
