| Compound ID | MAT-POS-853c0ffa-14 |
| ΔG / kcal M-1 | −7.4 ± 0.3 |
| pIC50 | 5.4 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1768 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-14_1 |
|
1.3 ± 0.3 |
|
|
|
|||
| RUN1770 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-14_2 |
|
2.4 ± 0.3 |
|
|
|
|||
