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Figure 6 | Journal of Cheminformatics

Figure 6

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

Figure 6

Cluster 3 of the COX-2 dataset is selected. Only compounds of the selected cluster 3 are visible. At the top left-hand side, the cluster and compound list can be used to select another cluster or a compound within the active cluster. The feature list of cluster 3 at the top right-hand side is sorted according to specificity. The structural feature NC(C)N is very specific, as it matches mostly compounds within this cluster (as indicated by the bar chart). The fragment is highlighted in each compound structure with orange color.

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