| Compound ID | MIC-UNK-5a93dd5f-12 |
| ΔG / kcal M-1 | −8.1 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN443 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_3 |
|
−1.1 ± 0.4 |
|
|
||||
| RUN444 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_5 |
|
−0.7 ± 0.3 |
|
|
||||
| RUN446 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_6 |
|
0.1 ± 0.3 |
|
|
||||
| RUN438 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_4 |
|
0.4 ± 0.3 |
|
|
||||
| RUN441 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_1 |
|
1.0 ± 0.6 |
|
|
||||
| RUN447 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_7 |
|
2.0 ± 0.3 |
|
|
||||
| RUN436 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_8 |
|
3.1 ± 0.5 |
|
|
||||
| RUN439 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_2 |
|
9.4 ± 0.3 |
|
|
||||