| Compound ID | MIC-UNK-5a93dd5f-5 |
| ΔG / kcal M-1 | −8.8 ± 0.6 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1148 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_7 |
|
−1.2 ± 0.6 |
|
|
||||
| RUN1144 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_8 |
|
3.0 ± 0.6 |
|
|
||||
| RUN1147 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_6 |
|
4.9 ± 0.7 |
|
|
||||
| RUN1149 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_5 |
|
5.1 ± 0.6 |
|
|
||||
| RUN1130 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_2 |
|
10.2 ± 0.6 |
|
|
||||
| RUN1142 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_1 |
|
14.1 ± 0.7 |
|
|
||||
| RUN1145 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_3 |
|
14.6 ± 0.6 |
|
|
||||
| RUN1140 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_4 |
|
15.0 ± 0.6 |
|
|
||||