Compound ID | PET-UNK-c6bcc80b-12 |
ΔG / kcal M-1 | −11.3 ± 0.3 |
pIC50 | 8.2 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN789 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_2 |
|
−4.9 ± 0.5 |
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RUN782 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_2 |
|
−4.4 ± 0.4 |
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RUN786 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−4.2 ± 0.9 |
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RUN780 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−3.8 ± 0.8 |
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RUN781 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−3.3 ± 0.8 |
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RUN787 | MAT-POS-c7726e07-5_1 |
|
PET-UNK-c6bcc80b-12_1 |
|
−2.9 ± 0.7 |
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