| Compound ID | MAT-POS-2e8b2191-8 |
| ΔG / kcal M-1 | −7.74 ± 0.10 |
| pIC50 | 5.64 ± 0.07 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1069 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-2e8b2191-8_2 |
|
1.0 ± 0.1 |
|
|
|
|||
| RUN1061 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-2e8b2191-8_1 |
|
2.0 ± 0.1 |
|
|
|
|||
