| Compound ID | MAT-POS-853c0ffa-12 |
| ΔG / kcal M-1 | −7.0 ± 0.5 |
| pIC50 | 5.1 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1870 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-12_1 |
|
1.7 ± 0.5 |
|
|
|
|||
| RUN1865 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-12_2 |
|
3.6 ± 0.5 |
|
|
|
|||
