| Compound ID | LUO-POS-8484f2d3-2 |
| ΔG / kcal M-1 | −6.1 ± 0.5 |
| pIC50 | 4.4 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN437 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-8484f2d3-2_1 |
|
2.8 ± 0.6 |
|
|
|
|||
| RUN446 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-8484f2d3-2_2 |
|
3.2 ± 0.7 |
|
|
|
|||
