| Compound ID | MAT-POS-1d5ab790-2 |
| ΔG / kcal M-1 | −4.3 ± 0.2 |
| pIC50 | 3.1 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN112 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-1d5ab790-2_2 |
|
4.4 ± 0.2 |
|
|
|
|||
| RUN108 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-1d5ab790-2_1 |
|
6.3 ± 0.3 |
|
|
|
|||
