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Figure 9 | Journal of Cheminformatics

Figure 9

From: CheS-Mapper 2.0 for visual validation of (Q)SAR models

Figure 9

Highlighting activity cliffs within the Caco-2 permeability dataset. The mean SALI values are computed and highlighted. The compound pirenzepine is selected. It is the compound with the highest mean SALI value, as indicated in the histogram (at the bottom right-hand side) and in the compound list on the left-hand side (pirenzepine is at the bottom of the sorted compound list). Alternatively, the feature with the maximum SALI value or the standard deviation can be selected: pirenzepine has the highest maximum SALI value in the dataset (4.01) and the second highest standard deviation (0.8).

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