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Figure 4 | Journal of Cheminformatics

Figure 4

From: Interpreting linear support vector machine models with heat map molecule coloring

Figure 4

Orientation of different protein kinase A ligands. Binding orientation of the ligands of PDB entries 3MVJ (L A ), 3DNE (L B ), and 3DND (L C ). Compounds within the binding pocket were colored with the single molecule normalization, the compounds above with the full set normalization. The color gradient ranges from green (important for activity) to red (unimportant or even decreasing for activity). The binding pocket is indicated as an exclusion surface. Substructures, which are located at similar positions in the binding pocket, were colored similarly by the heat map coloring approach.

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