| Compound ID | MAT-POS-96396902-1 |
| ΔG / kcal M-1 | −8.5 ± 0.1 |
| pIC50 | 6.18 ± 0.10 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1099 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-96396902-1_2 |
|
0.5 ± 0.2 |
|
|
|
|||
| RUN1100 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-96396902-1_1 |
|
0.7 ± 0.2 |
|
|
|
|||
