When studying multi-body protein complexes, biochemists use computational tools that can suggest hundreds or thousands of their possible spatial configurations. However, it is not feasible to experimentally verify more than only a very small subset of them. In this paper, we propose a novel multiscale visual drilldown approach that was designed in tight collaboration with proteomic experts, enabling a systematic exploration of the configuration space. Our approach takes advantage of the hierarchical structure of the data -- from the whole ensemble of protein complex configurations to the individual configurations, their contact interfaces, and the interacting amino acids. Our new solution is based on interactively linked 2D and 3D views for individual hierarchy levels and at each level, we offer a set of selection and filtering operations enabling the user to narrow down the number of configurations that need to be manually scrutinized. Furthermore, we offer a dedicated filter interface, which provides the users with an overview of the applied filtering operations and enables them to examine their impact on the explored ensemble. This way, we maintain the history of the exploration process and thus enable the user to return to an earlier point of the exploration. We demonstrate the effectiveness of our approach on two case studies conducted by collaborating proteomic experts.
Although these schematic representations are conveying the information about a single configuration, they do not support the comparison and interactive filtering of entire ensembles of configurations. This issue is addressed in the CoCoMaps @cite_22 and COZOID @cite_25 tools. Both tools come with linked visualizations, aiding the users in analyzing and comparing interactions between protein pairs. CoCoMaps and its successor CONS-COCOMAPS @cite_1 enable to measure and visualize the consensus in multiple docking solutions and display the conservation of residue contacts using intermolecular contact maps. The COZOID tool uses a set of linked views for the interactive exploration of large ensembles of protein pairs, supporting a visual drilldown approach for narrowing down the set of possibly relevant configurations. The main limitation of these approaches is that they are operating only on protein pairs (i.e., single ) and cannot be directly applied to multi-body complexes. The multiscale aspect in molecular visualization can be explored on different granularity levels, as shown in the recent survey of @cite_6 .
@cite_1 @cite_25 @cite_22 @cite_6
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Summary: Herein we present COCOMAPS, a novel tool for analyzing, visualizing and comparing the interface in protein-protein and protein-nucleic acids complexes. COCOMAPS combines traditional analyses and 3D visualization of the interface with the effectiveness of intermolecular contact maps. Availability: COCOMAPS is accessible as a public web tool at http: www.molnac.unisa.it BioTools cocomaps Systems biologists and cancer researchers require interactive visualization tools that enable them to more easily navigate and discover patterns at different levels of the biological hierarchy of signaling pathways. Furthermore, biologists are often interested in understanding and exploring the causal biochemical links between processes. When exploring the literature of particular biological pathways or specific proteins within those pathways, biologists find it useful to know the contexts in which biochemical links are active and, importantly, to be aware of potential conflicts when different experiments introduce alternative interpretations of the function of a pathway or biochemical reaction. We introduce BioLinker, a interactive visualization system that helps users to perform bottom-up exploration of complex protein interaction networks. Five interconnected views provide the user with a range of ways to explore pathway data, including views that show potential conflicts within pathway databases and publications and that highlight contextual information about individual proteins. Additionally, we discuss system details to show how our system manages the large amount of protein interactions extracted from the literature of biological pathways. The exploration and analysis of scientific literature collections is an important task for effective knowledge management. Past interest in such document sets has spurred the development of numerous visualization approaches for their interactive analysis. They either focus on the textual content of publications, or on document metadata including authors and citations. Previously presented approaches for citation analysis aim primarily at the visualization of the structure of citation networks and their exploration. We extend the state-of-the-art by presenting an approach for the interactive visual analysis of the contents of scientific documents, and combine it with a new and flexible technique to analyze their citations. This technique facilitates user-steered aggregation of citations which are linked to the content of the citing publications using a highly interactive visualization approach. Through enriching the approach with additional interactive views of other important aspects of the data, we support the exploration of the dataset over time and enable users to analyze citation patterns, spot trends, and track long-term developments. We demonstrate the strengths of our approach through a use case and discuss it based on expert user feedback. The molecular docking problem is to determine how molecules interact with other molecules and plays a key role in understanding how cells function. DockingShop is an integrated environment far interactively steering molecular docking by navigating a ligand or protein to the receptor's estimated binding site. This tool provides a graphical interface for molecular modeling featuring real-time visual guides, interactive manipulation, navigation, optimization, and dynamic visualization enabling users to apply their biological knowledge to steer the docking process. Multi-level simulation models, i.e., models where different components are simulated using sub-models of varying levels of complexity, belong to the current state-of-the-art in simulation. The existing analysis practice for multi-level simulation results is to manually compare results from different levels of complexity, amounting to a very tedious and error-prone, trial-and-error exploration process. In this paper, we introduce hierarchical visual steering, a new approach to the exploration and design of complex systems. Hierarchical visual steering makes it possible to explore and analyze hierarchical simulation ensembles at different levels of complexity. At each level, we deal with a dynamic simulation ensemble — the ensemble grows during the exploration process. There is at least one such ensemble per simulation level, resulting in a collection of dynamic ensembles, analyzed simultaneously. The key challenge is to map the multi-dimensional parameter space of one ensemble to the multi-dimensional parameter space of another ensemble (from another level). In order to support the interactive visual analysis of such complex data we propose a novel approach to interactive and semi-automatic parameter space segmentation and comparison. The approach combines a novel interaction technique and automatic, computational methods — clustering, concave hull computation, and concave polygon overlapping — to support the analysts in the cross-ensemble parameter space mapping. In addition to the novel parameter space segmentation we also deploy coordinated multiple views with standard plots. We describe the abstract analysis tasks, identified during a case study, i.e., the design of a variable valve actuation system of a car engine. The study is conducted in cooperation with experts from the automotive industry. Very positive feedback indicates the usefulness and efficiency of the newly proposed approach. We present the zoomable adjacency matrix explorer (ZAME), a visualization tool for exploring graphs at a scale of millions of nodes and edges. ZAME is based on an adjacency matrix graph representation aggregated at multiple scales. It allows analysts to explore a graph at many levels, zooming and panning with interactive performance from an overview to the most detailed views. Several components work together in the ZAME tool to make this possible. Efficient matrix ordering algorithms group related elements. Individual data cases are aggregated into higher-order meta-representations. Aggregates are arranged into a pyramid hierarchy that allows for on-demand paging to GPU shader programs to support smooth multiscale browsing. Using ZAME, we are able to explore the entire French Wikipedia - over 500,000 articles and 6,000,000 links - with interactive performance on standard consumer-level computer hardware. Identification and characterization of cancer subtypes are important areas of research that are based on the integrated analysis of multiple heterogeneous genomics datasets. Since there are no tools supporting this process, much of this work is done using ad-hoc scripts and static plots, which is inefficient and limits visual exploration of the data. To address this, we have developed StratomeX, an integrative visualization tool that allows investigators to explore the relationships of candidate subtypes across multiple genomic data types such as gene expression, DNA methylation, or copy number data. StratomeX represents datasets as columns and subtypes as bricks in these columns. Ribbons between the columns connect bricks to show subtype relationships across datasets. Drill-down features enable detailed exploration. StratomeX provides insights into the functional and clinical implications of candidate subtypes by employing small multiples, which allow investigators to assess the effect of subtypes on molecular pathways or outcomes such as patient survival. As the configuration of viewing parameters in such a multi-dataset, multi-view scenario is complex, we propose a meta visualization and configuration interface for dataset dependencies and data-view relationships. StratomeX is developed in close collaboration with domain experts. We describe case studies that illustrate how investigators used the tool to explore subtypes in large datasets and demonstrate how they efficiently replicated findings from the literature and gained new insights into the data. © 2012 Wiley Periodicals, Inc. Recently, an increasing number of visualization systems have begun to incorporate natural language generation (NLG) capabilities into their interfaces. NLG-based visualization systems typically leverage a suite of statistical functions to automatically extract key facts about the underlying data and surface them as natural language sentences alongside visualizations. With current systems, users are typically required to read the system-generated sentences and mentally map them back to the accompanying visualization. However, depending on the features of the visualization (e.g., visualization type, data density) and the complexity of the data fact, mentally mapping facts to visualizations can be a challenging task. Furthermore, more than one visualization could be used to illustrate a single data fact. Unfortunately, current tools provide little or no support for users to explore such alternatives. In this paper, we explore how system-generated data facts can be treated as interactive widgets to help users interpret visualizations and communicate their findings. We present Voder , a system that lets users interact with automatically-generated data facts to explore both alternative visualizations to convey a data fact as well as a set of embellishments to highlight a fact within a visualization. Leveraging data facts as interactive widgets, Voder also facilitates data fact-based visualization search. To assess Voder's design and features, we conducted a preliminary user study with 12 participants having varying levels of experience with visualization tools. Participant feedback suggested that interactive data facts aided them in interpreting visualizations. Participants also stated that the suggestions surfaced through the facts helped them explore alternative visualizations and embellishments to communicate individual data facts. Background The development of accurate protein-protein docking programs is making this kind of simulations an effective tool to predict the 3D structure and the surface of interaction between the molecular partners in macromolecular complexes. However, correctly scoring multiple docking solutions is still an open problem. As a consequence, the accurate and tedious screening of many docking models is usually required in the analysis step. Motivation: Proteins usually fulfill their biological functions by interacting with other proteins. Although some methods have been developed to predict the binding sites of a monomer protein, these are not sufficient for prediction of the interaction between two monomer proteins. The correct prediction of interface residue pairs from two monomer proteins is still an open question and has great significance for practical experimental applications in the life sciences. We hope to build a method for the prediction of interface residue pairs that is suitable for those applications. Results: Here, we developed a novel deep network architecture called the multi-layered Long-Short Term Memory networks (LSTMs) approach for the prediction of protein interface residue pairs. Firstly, we created three new descriptions and used other six worked characterizations to describe an amino acid, then we employed these features to discriminate between interface residue pairs and non-interface residue pairs. Secondly, we used two thresholds to select residue pairs that are more likely to be interface residue pairs. Furthermore, this step increases the proportion of interface residue pairs and reduces the influence of imbalanced data. Thirdly, we built deep network architectures based on Long-Short Term Memory networks algorithm to organize and refine the prediction of interface residue pairs by employing features mentioned above. We trained the deep networks on dimers in the unbound state in the international Protein-protein Docking Benchmark version 3.0. The updated data sets in the versions 4.0 and 5.0 were used as the validation set and test set respectively. For our best model, the accuracy rate was over 62 when we chose the top 0.2 pairs of every dimer in the test set as predictions, which will be very helpful for the understanding of protein-protein interaction mechanisms and for guidance in biological experiments. Abstract We provide a high-level survey of multiscale molecular visualization techniques, with a focus on application-domain questions, challenges, and tasks. We provide a general introduction to molecular visualization basics and describe a number of domain-specific tasks that drive this work. These tasks, in turn, serve as the general structure of the following survey. First, we discuss methods that support the visual analysis of molecular dynamics simulations. We discuss, in particular, visual abstraction and temporal aggregation. In the second part, we survey multiscale approaches that support the design, analysis, and manipulation of DNA nanostructures and related concepts for abstraction, scale transition, scale-dependent modeling, and navigation of the resulting abstraction spaces. In the third part of the survey, we showcase approaches that support interactive exploration within large structural biology assemblies up to the size of bacterial cells. We describe fundamental rendering techniques as well as approaches for element instantiation, visibility management, visual guidance, camera control, and support of depth perception. We close the survey with a brief listing of important tools that implement many of the discussed approaches and a conclusion that provides some research challenges in the field. Machine learning is an increasingly used computational tool within human-computer interaction research. While most researchers currently utilize an iterative approach to refining classifier models and performance, we propose that ensemble classification techniques may be a viable and even preferable alternative. In ensemble learning, algorithms combine multiple classifiers to build one that is superior to its components. In this paper, we present EnsembleMatrix, an interactive visualization system that presents a graphical view of confusion matrices to help users understand relative merits of various classifiers. EnsembleMatrix allows users to directly interact with the visualizations in order to explore and build combination models. We evaluate the efficacy of the system and the approach in a user study. Results show that users are able to quickly combine multiple classifiers operating on multiple feature sets to produce an ensemble classifier with accuracy that approaches best-reported performance classifying images in the CalTech-101 dataset. The tertiary structures of protein complexes provide a crucial insight about the molecular mechanisms that regulate their functions and assembly. However, solving protein complex structures by experimental methods is often more difficult than single protein structures. Here, we have developed a novel computational multiple protein docking algorithm, Multi-LZerD, that builds models of multimeric complexes by effectively reusing pairwise docking predictions of component proteins. A genetic algorithm is applied to explore the conformational space followed by a structure refinement procedure. Benchmark on eleven hetero-multimeric complexes resulted in near native conformations for all but one of them (a root mean square deviation smaller than 2.5A). We also show that our method copes with unbound docking cases well, outperforming the methodology that can be directly compared to our approach. Multi-LZerD was able to predict near native structures for multimeric complexes of various topologies. Molecular networks guide the biochemistry of a living cell on multiple levels: Its metabolic and signaling pathways are shaped by the network of interacting proteins, whose production, in turn, is controlled by the genetic regulatory network. To address topological properties of these two networks, we quantified correlations between connectivities of interacting nodes and compared them to a null model of a network, in which all links were randomly rewired. We found that for both interaction and regulatory networks, links between highly connected proteins are systematically suppressed, whereas those between a highly connected and low-connected pairs of proteins are favored. This effect decreases the likelihood of cross talk between different functional modules of the cell and increases the overall robustness of a network by localizing effects of deleterious perturbations. Compound digraphs are a widely used model in computer science. In many application domains these models evolve over time. Only few approaches to visualize such dynamic compound digraphs exist and mostly use animation to show the dynamics. In this paper we present a new visualization tool called TimeArcTrees that visualizes weighted, dynamic compound digraphs by drawing a sequence of node-link diagrams in a single view. Compactness is achieved by aligning the nodes of a graph vertically. Edge crossings are reduced by drawing upward and downward edges separately as colored arcs. Horizontal alignment of the instances of the same node in different graphs facilitates comparison of the graphs in the sequence. Many interaction techniques allow to explore the given graphs. Smooth animation supports the user to better track the transitions between views and to preserve his or her mental map. We illustrate the usefulness of the tool by looking at the particular problem of how shortest paths evolve over time. To this end, we applied the system to an evolving graph representing the German Autobahn and its traffic jams. Motivation: Protein interaction networks provide an important system-level view of biological processes. One of the fundamental problems in biological network analysis is the global alignment of a pair of networks, which puts the proteins of one network into correspondence with the proteins of another network in a manner that conserves their interactions while respecting other evidence of their homology. By providing a mapping between the networks of different species, alignments can be used to inform hypotheses about the functions of unannotated proteins, the existence of unobserved interactions, the evolutionary divergence between the two species and the evolution of complexes and pathways. Results: We introduce GHOST, a global pairwise network aligner that uses a novel spectral signature to measure topological similarity between subnetworks. It combines a seed-and-extend global alignment phase with a local search procedure and exceeds state-of-the-art performance on several network alignment tasks. We show that the spectral signature used by GHOST is highly discriminative, whereas the alignments it produces are also robust to experimental noise. When compared with other recent approaches, we find that GHOST is able to recover larger and more biologically significant, shared subnetworks between species. Availability: An efficient and parallelized implementation of GHOST, released under the Apache 2.0 license, is available at http: cbcb.umd.edu kingsford_group ghost Contact: rob@cs.umd.edu In the search for single-nucleotide polymorphisms which influence the observable phenotype, genome wide association studies have become an important technique for the identification of associations between genotype and phenotype of a diverse set of sequence-based data. We present a methodology for the visual assessment of single-nucleotide polymorphisms using interactive hierarchical aggregation techniques combined with methods known from traditional sequence browsers and cluster heatmaps. Our tool, the interactive Hierarchical Aggregation Table (iHAT), facilitates the visualization of multiple sequence alignments, associated metadata, and hierarchical clusterings. Different color maps and aggregation strategies as well as filtering options support the user in finding correlations between sequences and metadata. Similar to other visualizations such as parallel coordinates or heatmaps, iHAT relies on the human pattern-recognition ability for spotting patterns that might indicate correlation or anticorrelation. We demonstrate iHAT using artificial and real-world datasets for DNA and protein association studies as well as expression Quantitative Trait Locus data. Business data collection is growing exponentially in recent years. A variety of industries and businesses have adopted new technologies of data storages such as data warehouses. On Line Analytical Processing (OLAP) has become an important tool for executives, managers, and analysts to explore, analyze, and extract interesting patterns from enormous amount of data stored in data warehouses and multidimensional databases. However, it is difficult for human analysts to interpret and extract meaningful information from large amount of data if the data is presented in textual form as relational tables. Visualization and interactive tools employ graphical display formats that help analysts to understand and extract useful information fast from huge data sets. This paper presents a new visual interactive exploration technique for an analysis of multidimensional databases. Users can gain both overviews and refine views on any particular region of interest of data cubes through the combination of interactive tools and navigational functions such as drilling down, rolling up, and slicing. Our technique allows users who are not experts in OLAP technology to explore and analyze OLAP data cubes and data warehouses without generating sophisticated queries. Furthermore, the visualization in our technique displays the exploration path enhancing the user's understanding of the exploration. In recent years scholars have built maps of science by connecting the academic fields that cite each other, are cited together, or that cite a similar literature. But since scholars cannot always publish in the fields they cite, or that cite them, these science maps are only rough proxies for the potential of a scholar, organization, or country, to enter a new academic field. Here we use a large dataset of scholarly publications disambiguated at the individual level to create a map of science-or research space-where links connect pairs of fields based on the probability that an individual has published in both of them. We find that the research space is a significantly more accurate predictor of the fields that individuals and organizations will enter in the future than citation based science maps. At the country level, however, the research space and citations based science maps are equally accurate. These findings show that data on career trajectories-the set of fields that individuals have previously published in-provide more accurate predictors of future research output for more focalized units-such as individuals or organizations-than citation based science maps. The analysis of brain connectivity is a vast field in neuroscience with a frequent use of visual representations and an increasing need for visual analysis tools. Based on an in-depth literature review and interviews with neuroscientists, we explore high-level brain connectivity analysis tasks that need to be supported by dedicated visual analysis tools. A significant example of such a task is the comparison of different connectivity data in the form of weighted graphs. Several approaches have been suggested for graph comparison within information visualization, but the comparison of weighted graphs has not been addressed. We explored the design space of applicable visual representations and present augmented adjacency matrix and node-link visualizations. To assess which representation best support weighted graph comparison tasks, we performed a controlled experiment. Our findings suggest that matrices support these tasks well, outperforming node-link diagrams. These results have significant implications for the design of brain connectivity analysis tools that require weighted graph comparisons. They can also inform the design of visual analysis tools in other domains, e.g. comparison of weighted social networks or biological pathways.