| Compound ID | LUO-POS-8c3e556a-2 |
| ΔG / kcal M-1 | −9.5 ± 0.1 |
| pIC50 | 6.91 ± 0.08 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN113 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-8c3e556a-2_1 |
|
−0.41 ± 0.10 |
|
|
|
|||
