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LigPlot+: multiple ligand-protein interaction diagrams for drug discovery

J Chem Inf Model. 2011 Oct 24;51(10):2778-86. doi: 10.1021/ci200227u. Epub 2011 Oct 5.

Abstract

We describe a graphical system for automatically generating multiple 2D diagrams of ligand-protein interactions from 3D coordinates. The diagrams portray the hydrogen-bond interaction patterns and hydrophobic contacts between the ligand(s) and the main-chain or side-chain elements of the protein. The system is able to plot, in the same orientation, related sets of ligand-protein interactions. This facilitates popular research tasks, such as analyzing a series of small molecules binding to the same protein target, a single ligand binding to homologous proteins, or the completely general case where both protein and ligand change.

MeSH terms

  • Amino Acid Sequence
  • Binding Sites
  • Databases, Protein
  • Drug Discovery / methods*
  • Humans
  • Ligands
  • Models, Molecular
  • Molecular Sequence Data
  • Protein Binding
  • Protein Conformation
  • Proteins / chemistry
  • Proteins / metabolism*
  • Sequence Homology, Amino Acid
  • Software*

Substances

  • Ligands
  • Proteins