| Compound ID | LUO-POS-b4dec3be-2 |
| ΔG / kcal M-1 | −5.2 ± 0.2 |
| pIC50 | 3.8 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN128 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-b4dec3be-2_2 |
|
3.6 ± 0.2 |
|
|
|
|||
| RUN130 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-b4dec3be-2_1 |
|
4.5 ± 0.3 |
|
|
|
|||
