Format

Send to

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

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

Author information

1
European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom. roman@ebi.ac.uk

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.

PMID:
21919503
DOI:
10.1021/ci200227u
[Indexed for MEDLINE]

Supplemental Content

Full text links

Icon for American Chemical Society
Loading ...
Support Center