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Figure 3 | Journal of Cheminformatics

Figure 3

From: Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers

Figure 3

Example SoM predictions. Graphic to summarise the classification results for four molecules chosen at random from the CYP 3A4 data set using the scenario with a bond depth of 4, q=45, j=201 and the RASCAL classifier. SoMs have been labelled with a green circle and the scores for the top three predictions are labelled against the atom: green text is used where a SoM is identified, red text is used with a corresponding red ring where a non-SoM is identified.

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