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Figure 5 | Journal of Cheminformatics

Figure 5

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

Figure 5

Aligned binding pockets of L A and L B . The binding pockets of L A and L B were aligned and the ligands were colored with the single molecule normalization. The color gradient ranges from green (important for activity) to red (unimportant for activity or even decreasing). The green protein residues belong to L A and the orange ones to L B . The binding pocket is indicated as an exclusion surface. H-bonds detected by Schrödinger are indicated by a dashed line. Two similar basic aromatic rings located deep in the binding pocket are identified as important for activity.

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