Compound ID | MAT-POS-e75f6e44-9 |
ΔG / kcal M-1 | −11.0 ± 0.3 |
pIC50 | 8.0 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1750 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_1 |
|
−5.0 ± 0.4 |
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RUN1754 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_1 |
|
−3.5 ± 0.7 |
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RUN1752 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_4 |
|
−2.5 ± 0.3 |
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RUN1748 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_1 |
|
−1.3 ± 0.6 |
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RUN1747 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_2 |
|
0.4 ± 0.3 |
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RUN1755 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_2 |
|
0.4 ± 0.5 |
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RUN1744 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_2 |
|
1.0 ± 0.3 |
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RUN1751 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-9_3 |
|
1.0 ± 0.6 |
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