| Compound ID | ALP-POS-3fc1724e-8 |
| ΔG / kcal M-1 | −8.0 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN171 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-3fc1724e-8_2 |
|
−1.0 ± 0.3 |
|
|
||||
| RUN173 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-3fc1724e-8_1 |
|
2.4 ± 0.3 |
|
|
||||