| Compound ID | MAT-POS-983b399a-1 |
| ΔG / kcal M-1 | −7.07 ± 0.10 |
| pIC50 | 5.15 ± 0.07 |
| ΔG / kcal M-1 | −8.48 ± 0.02 |
| pIC50 | 6.18 ± 0.02 |
| IC50 / µM | 0.666 ± 0.666 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN9 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-983b399a-1_1 |
|
2.00 ± 0.09 |
|
|
|
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