Figure 13
From: CheS-Mapper 2.0 for visual validation of (Q)SAR models
Superimposition of compounds that are aligned in 3D space. Cluster 3 of the COX-2 dataset has been aligned in 3D according to the maximum common subgraph (MCS). In this screen-shot, the compounds are superimposed to compare the compound structures. The MCS feature is selected and therefore highlighted in orange. The depiction setting for compounds is Balls & Sticks.