DNA nanostructures offer promising applications, particularly in the biomedical domain, as they can be used for targeted drug delivery, construction of nanorobots, or as a basis for molecular motors. One of the most prominent techniques for assembling these structures is DNA origami. Nowadays, desktop applications are used for the in silico design of such structures. However, as such structures are often spatially complex, their assembly and analysis are complicated. Since virtual reality (VR) was proven to be advantageous for such spatial-related tasks and there are no existing VR solutions focused on this domain, we propose Vivern, a VR application that allows domain experts to design and visually examine DNA origami nanostructures. Our approach presents different abstracted visual representations of the nanostructures, various color schemes, and an ability to place several DNA nanostructures and proteins in one environment, thus allowing for the detailed analysis of complex assemblies. We also present two novel examination tools, the Magic Scale Lens and the DNA Untwister, that allow the experts to visually embed different representations into local regions to preserve the context and support detailed investigation. To showcase the capabilities of our solution, prototypes of novel nanodevices conceptualized by our collaborating experts, such as DNA-protein hybrid structures and DNA origami superstructures, are presented. Finally, the results of two rounds of evaluations are summarized. They demonstrate the advantages of our solution, especially for scenarios where current desktop tools are very limited, while also presenting possible future research directions.
In the modern drug discovery process, medicinal chemists deal with the complexity of analysis of large ensembles of candidate molecules. Computational tools, such as dimensionality reduction (DR) and classification, are commonly used to efficiently process the multidimensional space of features. These underlying calculations often hinder interpretability of results and prevent experts from assessing the impact of individual molecular features on the resulting representations. To provide a solution for scrutinizing such complex data, we introduce ChemVA, an interactive application for the visual exploration of large molecular ensembles and their features. Our tool consists of multiple coordinated views: Hexagonal view, Detail view, 3D view, Table view, and a newly proposed Difference view designed for the comparison of DR projections. These views display DR projections combined with biological activity, selected molecular features, and confidence scores for each of these projections. This conjunction of views allows the user to drill down through the dataset and to efficiently select candidate compounds. Our approach was evaluated on two case studies of finding structurally similar ligands with similar binding affinity to a target protein, as well as on an external qualitative evaluation. The results suggest that our system allows effective visual inspection and comparison of different high-dimensional molecular representations. Furthermore, ChemVA assists in the identification of candidate compounds while providing information on the certainty behind different molecular representations.
Geologists usually deal with rocks that are up to several thousand million years old. They try to reconstruct the tectonic settings where these rocks were formed and the history of events that affected them through the geological time. The spinel group minerals provide useful information regarding the geological environment in which the host rocks were formed. They constitute excellent indicators of geological environments (tectonic settings) and are of invaluable help in the search for mineral deposits of economic interest. The current workflow requires the scientists to work with different applications to analyze spine data. They do use specific diagrams, but these are usually not interactive. The current workflow hinders domain experts to fully exploit the potentials of tediously and expensively collected data. In this paper, we introduce the Spinel Explorer-an interactive visual analysis application for spinel group minerals. The design of the Spinel Explorer and of the newly introduced interactions is a result of a careful study of geologists' tasks. The Spinel Explorer includes most of the diagrams commonly used for analyzing spinel group minerals, including 2D binary plots, ternary plots, and 3D Spinel prism plots. Besides specific plots, conventional information visualization views are also integrated in the Spinel Explorer. All views are interactive and linked. The Spinel Explorer supports conventional statistics commonly used in spinel minerals exploration. The statistics views and different data derivation techniques are fully integrated in the system. Besides the Spinel Explorer as newly proposed interactive exploration system, we also describe the identified analysis tasks, and propose a new workflow. We evaluate the Spinel Explorer using real-life data from two locations in Argentina: the Frontal Cordillera in Central Andes and Patagonia. We describe the new findings of the geologists which would have been much more difficult to achieve using the current workflow only. Very positive feedback from geologists confirms the usefulness of the Spinel Explorer.
Decision-making has become a vital tool in any organization, evolving from a process based on experience and intuition to one increasingly established in data analysis. One type of specialized software for data analysis is that of visual representations for large data sets. Visual representations are critically important today as they enable effective exploration of a data set and facilitate the task of identifying patterns and drawing conclusions. Every day more decisions are made based on visual analysis through visual representations of large data sets. It is not only a quantitative but also a qualitative increase. Decisions are more critical and with more impact on society, the environment, and individuals. In this context, it is essential to develop new and better methodologies and tools that allow the visualization developer to ensure the correct functioning of visual representations and their interactions. To achieve this goal, we present a web platform that assists in visualization testing through user interactions. This platform is based on a previously published black box testing technique for information visualizations that uses regular expressions to represent the sequence of user interactions.
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