Compound ID | MAT-POS-50a80394-4 |
ΔG / kcal M-1 | −8.8 ± 0.3 |
pIC50 | 6.4 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN108 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_3 |
|
−2.2 ± 0.4 |
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RUN112 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_4 |
|
−1.4 ± 0.4 |
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RUN114 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_2 |
|
−1.0 ± 0.4 |
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RUN109 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_1 |
|
−0.3 ± 0.3 |
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RUN111 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_2 |
|
−0.2 ± 0.4 |
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RUN110 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_2 |
|
−0.1 ± 0.4 |
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RUN107 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_1 |
|
0.2 ± 0.3 |
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RUN113 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-4_1 |
|
0.7 ± 0.4 |
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