| Compound ID | MAT-POS-2e8b2191-8 |
| ΔG / kcal M-1 | −10.37 ± 0.08 |
| pIC50 | 7.56 ± 0.06 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN87 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-2e8b2191-8_1 |
|
−1.4 ± 0.1 |
|
|
|
|||
| RUN95 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-2e8b2191-8_2 |
|
−1.16 ± 0.10 |
|
|
|
|||
