Browsing by Author "Schatz, Karsten"

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    Analyzing Protein Similarity by Clustering Molecular Surface Maps
    (The Eurographics Association, 2020) Schatz, Karsten; Frieß, Florian; Schäfer, Marco; Ertl, Thomas; Krone, Michael; Kozlíková, Barbora and Krone, Michael and Smit, Noeska and Nieselt, Kay and Raidou, Renata Georgia
    Many biochemical and biomedical applications like protein engineering or drug design are concerned with finding functionally similar proteins, however, this remains to be a challenging task. We present a new imaged-based approach for identifying and visually comparing proteins with similar function that builds on the hierarchical clustering of Molecular Surface Maps. Such maps are two-dimensional representations of complex molecular surfaces and can be used to visualize the topology and different physico-chemical properties of proteins. Our method is based on the idea that visually similar maps also imply a similarity in the function of the mapped proteins. To determine map similarity we compute descriptive feature vectors using image moments, color moments, or a Convolutional Neural Network and use them for a hierarchical clustering of the maps. We show that image similarity as found by our clustering corresponds to functional similarity of mapped proteins by comparing our results to the BRENDA database, which provides a hierarchical function-based annotation of enzymes. We also compare our results to the TM-score, which is a similarity value for pairs of arbitrary proteins. Our visualization prototype supports the entire workflow from map generation, similarity computing to clustering and can be used to interactively explore and analyze the results.
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    Visual Analysis of Large‐Scale Protein‐Ligand Interaction Data
    (© 2021 Eurographics ‐ The European Association for Computer Graphics and John Wiley & Sons Ltd, 2021) Schatz, Karsten; Franco‐Moreno, Juan José; Schäfer, Marco; Rose, Alexander S.; Ferrario, Valerio; Pleiss, Jürgen; Vázquez, Pere‐Pau; Ertl, Thomas; Krone, Michael; Benes, Bedrich and Hauser, Helwig
    When 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.