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Ligand:protein interactions are intrinsically difficult to view, three dimensional  and highly complex.  Picking out the critical interactions can be an exercise in rotating the structure, zooming, cutting, and creating annotations.  What chemists and drug hunters often want though is a summary – “what are the key interactions?” a map to orientate themselves by, not all the details, but showing the most important features.  Vital for communication and comparing different structures.  As structure based design has grown and expanded into fragment based drug discovery with protein structures at the centre of the make test cycle, the ability to rapidly summarise protein:ligand interactions becomes vital.  The original approach to this is Ligplot, with almost 4000 citations is the classic view and has become so ubiquitous you may not even know its name.  The follow up Ligplot+ brings the classic up to date.


LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions

Wallace , Laskowski and Thornton  Protein Engineering (1995) ,8 127-134

LigPlot+: Multiple Ligand Protein Interaction Diagrams for Drug Discovery

Laskowski & Swindells J. Chem. Inf. Model. (2011), 51, 2778–2786

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