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

RA Laskowski, MB Swindells - 2011 - ACS Publications
2011ACS Publications
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 …
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.
ACS Publications