Compound ID | MAT-POS-50a80394-5 |
ΔG / kcal M-1 | −8.3 ± 0.2 |
pIC50 | 6.0 ± 0.1 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN216 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_3 |
|
−1.3 ± 0.3 |
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RUN214 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_4 |
|
−1.1 ± 0.4 |
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RUN215 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_2 |
|
−1.1 ± 0.5 |
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RUN217 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_1 |
|
−0.9 ± 0.4 |
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RUN218 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_2 |
|
−0.5 ± 0.4 |
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RUN212 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_2 |
|
−0.4 ± 0.4 |
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RUN213 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_1 |
|
0.4 ± 0.4 |
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RUN211 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-5_1 |
|
0.5 ± 0.4 |
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