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Table 1 Reconstruction of PDB compound-target binding mode 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

6325.45

2806.59

1513.65

1175.67

1023.69

1023.69

0.6

4493.49

1581.66

762.72

589.73

527.77

527.77

0.7

2625.52

866.71

310.77

210.77

148.84

148.84

0.8

1662.57

494.77

162.86

102.86

66.90

66.90

0.9

1174.63

368.76

128.89

58.90

22.95

22.95

1.0

1134.70

368.85

128.88

58.89

22.95

22.95

  1. The numbers refer to the amount of compound-target binding mode reconstructed at each threshold combination. The superscript indicate the quality of the reconstruction in terms of mean RSS, where the closest to 1.0 the better the reconstruction is. Overall, there is trade off between amount of data and quality of the reconstruction
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Journal of Cheminformatics

ISSN: 1758-2946

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