| Compound ID | MIC-UNK-5a93dd5f-12 |
| ΔG / kcal M-1 | −9.1 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1238 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_7 |
|
−2.6 ± 0.1 |
|
|
||||
| RUN1234 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_1 |
|
−1.9 ± 0.2 |
|
|
||||
| RUN1244 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_5 |
|
−0.4 ± 0.2 |
|
|
||||
| RUN1242 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_3 |
|
−0.3 ± 0.2 |
|
|
||||
| RUN1241 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_4 |
|
1.3 ± 0.2 |
|
|
||||
| RUN1243 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_8 |
|
1.5 ± 0.2 |
|
|
||||
| RUN1245 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_6 |
|
2.1 ± 0.2 |
|
|
||||
| RUN1240 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-12_2 |
|
3.7 ± 0.2 |
|
|
||||