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LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery

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European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom
Ebisu, 12 High Street Easton on the Hill near Stamford, PE9 3LR, United Kingdom
Cite this: J. Chem. Inf. Model. 2011, 51, 10, 2778–2786
Publication Date (Web):September 15, 2011
https://doi.org/10.1021/ci200227u
Copyright © 2011 American Chemical Society

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    Abstract

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    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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