Compound ID | MAT-POS-38eb6498-3 |
ΔG / kcal M-1 | −11.3 ± 0.4 |
pIC50 | 8.2 ± 0.3 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1818 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−4.4 ± 0.6 |
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RUN1820 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−3.1 ± 0.5 |
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RUN1812 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−3.1 ± 0.6 |
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RUN1813 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−2.2 ± 0.8 |
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RUN1817 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−2.2 ± 0.6 |
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RUN1815 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−1.9 ± 0.5 |
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RUN1816 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_2 |
|
−1.3 ± 0.3 |
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RUN1819 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_2 |
|
−0.8 ± 0.4 |
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RUN1814 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_2 |
|
−0.1 ± 0.4 |
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