Compound ID | MAT-POS-50a80394-6 |
ΔG / kcal M-1 | −10.6 ± 0.4 |
pIC50 | 7.7 ± 0.3 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1412 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_2 |
|
−3.7 ± 0.5 |
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RUN1413 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_2 |
|
−2.0 ± 0.5 |
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RUN1410 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_2 |
|
−1.5 ± 0.5 |
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RUN1411 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_1 |
|
−1.4 ± 0.3 |
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RUN1416 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_1 |
|
−1.0 ± 0.4 |
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RUN1409 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_1 |
|
−0.3 ± 0.4 |
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RUN1414 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_3 |
|
−0.2 ± 0.4 |
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RUN1415 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-6_4 |
|
0.8 ± 0.5 |
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