| Compound ID | MAK-UNK-ffc90da7-4 |
| ΔG / kcal M-1 | −8.5 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN384 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_5 |
|
−1.7 ± 0.3 |
|
|
||||
| RUN392 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_6 |
|
−0.2 ± 0.3 |
|
|
||||
| RUN366 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_3 |
|
9.0 ± 0.3 |
|
|
||||
| RUN359 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_2 |
|
9.7 ± 0.2 |
|
|
||||
| RUN363 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-4_4 |
|
9.9 ± 0.3 |
|
|
||||