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Table 2 Reconstruction of ChEMBL compound-target pairs at different thresholds

From: Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening

BM conserv. Compound proportion
0.5 0.6 0.7 0.8 0.9 1.0
0.5 7686 1737 202 48 34 34
0.6 5344 991 83 11 10 10
0.7 3844 651 49 7 6 6
0.8 2531 353 24 2 1 1
0.9 2100 279 20 1 0 0
1.0 2028 271 19 1 0 0
  1. The numbers refer to the amount of compound-target pairs successfully reconstructed at each threshold combination
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Journal of Cheminformatics

ISSN: 1758-2946

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