Compound ID | MIC-UNK-c85ea37c-1 |
ΔG / kcal M-1 | −7.9 ± 1.0 |
pIC50 | 5.8 ± 0.7 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1010 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-1_1 |
|
−0.8 ± 0.8 |
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RUN1005 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-1_1 |
|
−0.8 ± 1.0 |
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RUN1008 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-1_2 |
|
0.2 ± 0.9 |
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RUN1007 | MAT-POS-c7726e07-5_1 |
|
MIC-UNK-c85ea37c-1_2 |
|
4 ± 1 |
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