| Compound ID | LUO-POS-eaf50f21-4 |
| ΔG / kcal M-1 | −1.7 ± 0.4 |
| pIC50 | 1.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1380 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-eaf50f21-4_2 |
|
7.0 ± 0.4 |
|
|
|
|||
| RUN1376 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-eaf50f21-4_1 |
|
10.5 ± 0.5 |
|
|
|
|||
