| Compound ID | LUO-POS-e1dab717-4 |
| ΔG / kcal M-1 | −9.6 ± 0.5 |
| pIC50 | 7.0 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN470 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-4_1 |
|
−1.9 ± 0.5 |
|
|
|
|||
