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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: 2D SIFt: a matrix of ligand-receptor interactions

Fig. 1

Scheme of construction of the 2D-SIFt descriptor. A Schematic representation of the 2D-SIFt portion depicting the interactions of one amino acid. Grayed fields show the incrementable bits. B The symbols in the column headers of the table describe the types of interactions: Any, BB with a backbone, SC interaction with a sidechain, P polar, H hydrophobic, A hydrogen bond acceptor, D hydrogen bond donor, C charged interaction, R aromatic. Rows denote standard pharmacophore features of the ligand: A hydrogen bond acceptor, D hydrogen bond donor, H hydrophobic, N negatively charged group, P positively charged group, R aromatic, vdW any atom. Each ligand-residue interaction is encoded as a 7 × 9 matrix of contacts, and the intensity of the gray corresponds to the number of features interacting with a ligand. Subsequent per-residue matrices are concatenated to form the 2D-SIFt descriptor. The structure presented is the crystal structure of a β2-adrenoreceptor receptor solved with inverse agonist, carazolol (2RH1)

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