Compound ID | MAT-POS-40ad851a-1 |
ΔG / kcal M-1 | −6.4 ± 0.2 |
pIC50 | 4.7 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN464 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_1 |
|
2.1 ± 0.5 |
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RUN462 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_3 |
|
2.3 ± 0.5 |
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RUN465 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_4 |
|
2.4 ± 0.5 |
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RUN469 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_8 |
|
2.6 ± 0.6 |
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RUN471 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_6 |
|
2.8 ± 0.8 |
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RUN463 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_5 |
|
3.5 ± 0.8 |
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RUN480 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_2 |
|
4.4 ± 0.8 |
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RUN477 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_7 |
|
4.7 ± 0.7 |
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