| Compound ID | MAT-POS-853c0ffa-11 |
| ΔG / kcal M-1 | −5.4 ± 0.5 |
| pIC50 | 3.9 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN900 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-11_2 |
|
3.3 ± 0.5 |
|
|
|
|||
| RUN895 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-11_1 |
|
5.2 ± 0.5 |
|
|
|
|||
