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Confidence intervals are directly calculated for experimental data sets in a later section and compared to the Z-scores for the same labeling patterns.
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In Fig. 6a, the line in red for the different labels runs above that in blue for the same labels, that is, the pseudo-distance with the new descriptor distinguished the molecular pairs of the same labels from those of the different labels for the MUTAG set.
The values of the kernel matrix after the optimization and the Tanimoto coefficient between two molecules are used for the new descriptor and ECFP, respectively Fig. 6 Comparison of the ratio accumulation curves for similarity of any molecular pairs for the same labels (positive positive or negative negative) in blue and the different labels (positive negative or negative positive) in red.
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