| Compound ID | MAT-POS-853c0ffa-14 |
| ΔG / kcal M-1 | −7.6 ± 0.3 |
| pIC50 | 5.6 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN796 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-14_2 |
|
1.0 ± 0.3 |
|
|
|
|||
| RUN794 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-14_1 |
|
4.0 ± 0.4 |
|
|
|
|||
