Visual Analysis of Large‐Scale Protein‐Ligand Interaction Data

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dc.contributor.authorSchatz, Karstenen_US
dc.contributor.authorFranco‐Moreno, Juan Joséen_US
dc.contributor.authorSchäfer, Marcoen_US
dc.contributor.authorRose, Alexander S.en_US
dc.contributor.authorFerrario, Valerioen_US
dc.contributor.authorPleiss, Jürgenen_US
dc.contributor.authorVázquez, Pere‐Pauen_US
dc.contributor.authorErtl, Thomasen_US
dc.contributor.authorKrone, Michaelen_US
dc.contributor.editorBenes, Bedrich and Hauser, Helwigen_US
dc.date.accessioned2021-10-08T07:38:16Z
dc.date.available2021-10-08T07:38:16Z
dc.date.issued2021
dc.description.abstractWhen studying protein‐ligand interactions, many different factors can influence the behaviour of the protein as well as the ligands. Molecular visualisation tools typically concentrate on the movement of single ligand molecules; however, viewing only one molecule can merely provide a hint of the overall behaviour of the system. To tackle this issue, we do not focus on the visualisation of the local actions of individual ligand molecules but on the influence of a protein and their overall movement. Since the simulations required to study these problems can have millions of time steps, our presented system decouples visualisation and data preprocessing: our preprocessing pipeline aggregates the movement of ligand molecules relative to a receptor protein. For data analysis, we present a web‐based visualisation application that combines multiple linked 2D and 3D views that display the previously calculated data The central view, a novel enhanced sequence diagram that shows the calculated values, is linked to a traditional surface visualisation of the protein. This results in an interactive visualisation that is independent of the size of the underlying data, since the memory footprint of the aggregated data for visualisation is constant and very low, even if the raw input consisted of several terabytes.en_US
dc.description.number6
dc.description.sectionheadersArticles
dc.description.seriesinformationComputer Graphics Forum
dc.description.volume40
dc.identifier.doi10.1111/cgf.14386
dc.identifier.issn1467-8659
dc.identifier.pages394-408
dc.identifier.urihttps://doi.org/10.1111/cgf.14386
dc.identifier.urihttps://diglib.eg.org:443/handle/10.1111/cgf14386
dc.publisher© 2021 Eurographics ‐ The European Association for Computer Graphics and John Wiley & Sons Ltden_US
dc.subjectscientific visualisation
dc.subjectvisualisation
dc.subjectprotein‐ligand interaction
dc.titleVisual Analysis of Large‐Scale Protein‐Ligand Interaction Dataen_US
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