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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Binding mode information improves fragment docking

Fig. 3

Description of the dataset. a Number of fragments and drug-like ligands HET codes per protein. The figure on the right zooms to the most populated area of the figure on the lower-left. b Molecular diversity of protein ligands. For every protein, ligands are compared with each other (D–D), fragments are compared to each other (F–F) and fragments are compared to drug-like ligands and fragments (F-DF). The distribution of similarity values is given for all pairs (left) and considering the maximal value only (right). c Properties of protein sites. From left to right: number of residues (N residues), relative hydrophobicity (Hydrophobicity), structure variations in the backbone (Cα RMSD) and structure variations in the backbone and the side chains (All atom RMSD). Distributions are shown for the complete set of structures. Boxplot whiskers represent the 1st and the 9th deciles

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