| Compound ID | MAT-POS-40ad851a-1 |
| ΔG / kcal M-1 | −10.6 ± 0.6 |
| pIC50 | 7.7 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1000 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_2 |
|
−1.8 ± 0.8 |
|
|
|
|||
| RUN1003 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_1 |
|
−0.9 ± 0.7 |
|
|
|
|||
