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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: A fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pockets

Fig. 1

Two heat map strips of dissimilarity scores using the original conformation of quercetin from 1H1I (right), and six generated conformations (left) against the PDB ligands. The strips enlists the top 50 similar ligands (corresponding colour legends shown), upper left shows the chemical structure of quercetin, the green dot marks hits with flavonoid scaffold. The colour legend represents the dissimilarity score (d) scale (see “Methods” section).

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