| Compound ID | ALP-POS-3b848b35-4 |
| ΔG / kcal M-1 | −9.5 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN194 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-3b848b35-4_2 |
|
−2.5 ± 0.2 |
|
|
||||
| RUN192 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-3b848b35-4_1 |
|
0.7 ± 0.2 |
|
|
||||