| Compound ID | MAT-POS-90505e2b-1 |
| ΔG / kcal M-1 | −8.81 ± 0.05 |
| pIC50 | 6.42 ± 0.03 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN23 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-90505e2b-1_1 |
|
0.26 ± 0.03 |
|
|
|
|||
