| Compound ID | MIC-UNK-5a93dd5f-12 |
| ΔG / kcal M-1 | −8.63 ± 0.09 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN439 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_7 |
|
−2.0 ± 0.1 |
|
|
||||
| RUN435 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_1 |
|
−1.8 ± 0.2 |
|
|
||||
| RUN443 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_3 |
|
−1.1 ± 0.2 |
|
|
||||
| RUN445 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_5 |
|
−0.8 ± 0.2 |
|
|
||||
| RUN446 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_6 |
|
1.0 ± 0.2 |
|
|
||||
| RUN442 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_4 |
|
1.3 ± 0.2 |
|
|
||||
| RUN444 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_8 |
|
4.2 ± 0.2 |
|
|
||||
| RUN441 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_2 |
|
5.3 ± 0.2 |
|
|
||||