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Article
A Framework for Uncertainty-Aware Visual Analytics of Proteins
Computers & Graphics
  • Robin G. C. Maack
  • Michael L. Raymer, Wright State University - Main Campus
  • Thomas Wischgoll, Wright State University - Main Campus
  • Hans Hagen
  • Christina Gillmann
Document Type
Article
Publication Date
8-1-2021
Disciplines
Abstract

Due to the limitations of existing experimental methods for capturing stereochemical molecular data, there usually is an inherent level of uncertainty present in models describing the conformation of macromolecules. This uncertainty can originate from various sources and can have a significant effect on algorithms and decisions based upon such models. Incorporating uncertainty in state-of-the-art visualization approaches for molecular data is an important issue to ensure that scientists analyzing the data are aware of the inherent uncertainty present in the representation of the molecular data. In this work, we introduce a framework that allows biochemists to explore molecular data in a familiar environment while including uncertainty information within the visualizations. Our framework is based on an anisotropic description of proteins that can be propagated along with required computations, providing multiple views that extend prominent visualization approaches to visually encode uncertainty of atom positions, allowing interactive exploration. We show the effectiveness of our approach by applying it to multiple real-world datasets and gathering user feedback.

DOI
10.1016/j.cag.2021.05.011
Citation Information
Robin G. C. Maack, Michael L. Raymer, Thomas Wischgoll, Hans Hagen, et al.. "A Framework for Uncertainty-Aware Visual Analytics of Proteins" Computers & Graphics Vol. 98 (2021) p. 293 - 305 ISSN: 0097-8493
Available at: http://works.bepress.com/thomas_wischgoll/131/