LigPlot+: multiple ligand-protein interaction diagrams for drug discovery - PubMed (original) (raw)
. 2011 Oct 24;51(10):2778-86.
doi: 10.1021/ci200227u. Epub 2011 Oct 5.
Affiliations
- PMID: 21919503
- DOI: 10.1021/ci200227u
LigPlot+: multiple ligand-protein interaction diagrams for drug discovery
Roman A Laskowski et al. J Chem Inf Model. 2011.
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.
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