| Compound ID | MIC-UNK-5a93dd5f-12 |
| ΔG / kcal M-1 | −8.0 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1179 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_5 |
|
−1.2 ± 0.2 |
|
|
||||
| RUN1178 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_3 |
|
0.0 ± 0.2 |
|
|
||||
| RUN1176 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_1 |
|
1.4 ± 0.3 |
|
|
||||
| RUN1182 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_7 |
|
1.5 ± 0.2 |
|
|
||||
| RUN1173 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_4 |
|
1.6 ± 0.3 |
|
|
||||
| RUN1181 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_6 |
|
1.7 ± 0.2 |
|
|
||||
| RUN1174 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_2 |
|
4.9 ± 0.2 |
|
|
||||
| RUN1171 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_8 |
|
8.0 ± 0.3 |
|
|
||||