LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery
Top Cited Papers
- 15 September 2011
- journal article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Modeling
- Vol. 51 (10), 2778-2786
- https://doi.org/10.1021/ci200227u
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.Keywords
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