| Compound ID | MAT-POS-a13804f0-4 |
| ΔG / kcal M-1 | −8.38 ± 0.09 |
| IC50 / µM | TBD |
| pIC50 | 6.345880067489219 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN620 | ADA-UCB-6c2cb422-1_1 |
|
MAT-POS-a13804f0-4_1 |
|
−1.8 ± 0.2 |
|
|
||||
| RUN624 | ADA-UCB-6c2cb422-1_1 |
|
MAT-POS-a13804f0-4_2 |
|
0.1 ± 0.2 |
|
|
||||