| Compound ID | LUO-POS-8484f2d3-2 |
| ΔG / kcal M-1 | −11.2 ± 0.7 |
| pIC50 | 8.2 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1420 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-8484f2d3-2_2 |
|
−2.5 ± 0.7 |
|
|
|
|||
| RUN1411 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-8484f2d3-2_1 |
|
−0.3 ± 0.5 |
|
|
|
|||
