| Compound ID | ALP-POS-90e38439-1 |
| ΔG / kcal M-1 | −7.9 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN252 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-90e38439-1_1 |
|
1.2 ± 0.3 |
|
|
||||
| RUN251 | ADA-UCB-6c2cb422-1_1 |
|
ALP-POS-90e38439-1_2 |
|
5.6 ± 0.2 |
|
|
||||