| Compound ID | LUO-POS-d1147590-1 |
| ΔG / kcal M-1 | −7.2 ± 0.6 |
| pIC50 | 5.3 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN476 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-d1147590-1_2 |
|
1.5 ± 0.7 |
|
|
|
|||
| RUN478 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-d1147590-1_1 |
|
3.0 ± 0.6 |
|
|
|
|||
