| Compound ID | MIC-UNK-5a93dd5f-5 |
| ΔG / kcal M-1 | −7.7 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1210 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_7 |
|
0.0 ± 0.4 |
|
|
||||
| RUN1202 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_5 |
|
0.8 ± 0.6 |
|
|
||||
| RUN1199 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_6 |
|
1.3 ± 0.6 |
|
|
||||
| RUN1211 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_8 |
|
2.3 ± 0.7 |
|
|
||||
| RUN1182 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_3 |
|
6.7 ± 0.5 |
|
|
||||
| RUN1179 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_1 |
|
7.7 ± 0.4 |
|
|
||||
| RUN1208 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_4 |
|
8.6 ± 0.4 |
|
|
||||
| RUN1193 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-5_2 |
|
8.7 ± 0.3 |
|
|
||||