| Compound ID | MIC-UNK-5a93dd5f-3 |
| ΔG / kcal M-1 | −9.4 ± 0.5 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN396 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_9 |
|
−2.8 ± 0.6 |
|
|
||||
| RUN402 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_16 |
|
−0.2 ± 0.4 |
|
|
||||
| RUN404 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_15 |
|
−0.1 ± 0.5 |
|
|
||||
| RUN368 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_5 |
|
0.1 ± 0.5 |
|
|
||||
| RUN385 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_2 |
|
0.4 ± 0.3 |
|
|
||||
| RUN403 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_7 |
|
0.8 ± 0.3 |
|
|
||||
| RUN394 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_11 |
|
0.9 ± 0.4 |
|
|
||||
| RUN397 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_13 |
|
1.2 ± 0.4 |
|
|
||||
| RUN380 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_3 |
|
1.4 ± 0.3 |
|
|
||||
| RUN391 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_8 |
|
2.5 ± 0.3 |
|
|
||||
| RUN399 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_10 |
|
4.1 ± 0.8 |
|
|
||||
| RUN389 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_6 |
|
5.9 ± 0.6 |
|
|
||||
| RUN401 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_12 |
|
7.2 ± 0.4 |
|
|
||||
| RUN406 | ADA-UCB-6c2cb422-1_1 |
|
MIC-UNK-5a93dd5f-3_14 |
|
7.9 ± 0.7 |
|
|
||||