Anthracene-tethered ruthenium(II) arene complexes as tools to visualize the cellular localization of putative organometallic anticancer compounds.

Anthracene derivatives of ruthenium(II) arene compounds with 1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane (pta) or a sugar phosphite ligand, viz., 3,5,6-bicyclophosphite-1,2-O-isopropylidene-α-d-glucofuranoside, were prepared in order to evaluate their anticancer properties compared to the parent compounds and to use them as models for intracellular visualization by fluorescence microscopy. Similar IC(50) values were obtained in cell proliferation assays, and similar levels of uptake and accumulation were also established. The X-ray structure of [{Ru(η(6)-C(6)H(5)CH(2)NHCO-anthracene)Cl(2)(pta)] is also reported.

Study of ligand-based virtual screening tools in computer-aided drug design

Virtual screening is a central technique in drug discovery today. Millions of molecules can be tested in silico with the aim to only select the most promising and test them experimentally. The topic of this thesis is ligand-based virtual screening tools which take existing active molecules as starting point for finding new drug candidates. One goal of this thesis was to build a model that gives the probability that two molecules are biologically similar as function of one or more chemical similarity scores. Another important goal was to evaluate how well different ligand-based virtual screening tools are able to distinguish active molecules from inactives. One more criterion set for the virtual screening tools was their applicability in scaffold-hopping, i.e. finding new active chemotypes. In the first part of the work, a link was defined between the abstract chemical similarity score given by a screening tool and the probability that the two molecules are biologically similar. These results help to decide objectively which virtual screening hits to test experimentally. The work also resulted in a new type of data fusion method when using two or more tools. In the second part, five ligand-based virtual screening tools were evaluated and their performance was found to be generally poor. Three reasons for this were proposed: false negatives in the benchmark sets, active molecules that do not share the binding mode, and activity cliffs. In the third part of the study, a novel visualization and quantification method is presented for evaluation of the scaffold-hopping ability of virtual screening tools.

Visualization of communication system testing logs

During the past decades testing has matured from ad-hoc activity into being an integral part of the development process. The benefits of testing are obvious for modern communication systems, which operate in heterogeneous environments amongst devices from various manufacturers. The increased demand for testing also creates demand for tools and technologies that support and automate testing activities. This thesis discusses applicability of visualization techniques in the result analysis part of the testing process. Particularly, the primary focus of this work is visualization of test execution logs produced by a TTCN-3 test system. TTCN-3 is an internationally standardized test specification and implementation language. The TTCN-3 standard suite includes specification of a test logging interface and a graphical presentation format, but no immediate relationship between them. This thesis presents a technique for mapping the log events to the graphical presentation format along with a concrete implementation, which is integrated with the Eclipse Platform and the OpenTTCN Tester toolchain. Results of this work indicate that for majority of the log events, a visual representation may be derived from the TTCN-3 standard suite. The remaining events were analysed and three categories relevant in either log analysis or implementation of the visualization tool were identified: events indicating insertion of something into the incoming queue of a port, events indicating a mismatch and events describing the control flow during the execution. Applicability of the results is limited into the domain of TTCN-3, but the developed mapping and the implementation may be utilized with any TTCN-3 tool that is able to produce the execution log in the standardized XML format.

Evaluating multidimensional visualization techniques in data mining tasks

Visual data mining (VDM) tools employ information visualization techniques in order to represent large amounts of high-dimensional data graphically and to involve the user in exploring data at different levels of detail. The users are looking for outliers, patterns and models – in the form of clusters, classes, trends, and relationships – in different categories of data, i.e., financial, business information, etc. The focus of this thesis is the evaluation of multidimensional visualization techniques, especially from the business user’s perspective. We address three research problems. The first problem is the evaluation of projection-based visualizations with respect to their effectiveness in preserving the original distances between data points and the clustering structure of the data. In this respect, we propose the use of existing clustering validity measures. We illustrate their usefulness in evaluating five visualization techniques: Principal Components Analysis (PCA), Sammon’s Mapping, Self-Organizing Map (SOM), Radial Coordinate Visualization and Star Coordinates. The second problem is concerned with evaluating different visualization techniques as to their effectiveness in visual data mining of business data. For this purpose, we propose an inquiry evaluation technique and conduct the evaluation of nine visualization techniques. The visualizations under evaluation are Multiple Line Graphs, Permutation Matrix, Survey Plot, Scatter Plot Matrix, Parallel Coordinates, Treemap, PCA, Sammon’s Mapping and the SOM. The third problem is the evaluation of quality of use of VDM tools. We provide a conceptual framework for evaluating the quality of use of VDM tools and apply it to the evaluation of the SOM. In the evaluation, we use an inquiry technique for which we developed a questionnaire based on the proposed framework. The contributions of the thesis consist of three new evaluation techniques and the results obtained by applying these evaluation techniques. The thesis provides a systematic approach to evaluation of various visualization techniques. In this respect, first, we performed and described the evaluations in a systematic way, highlighting the evaluation activities, and their inputs and outputs. Secondly, we integrated the evaluation studies in the broad framework of usability evaluation. The results of the evaluations are intended to help developers and researchers of visualization systems to select appropriate visualization techniques in specific situations. The results of the evaluations also contribute to the understanding of the strengths and limitations of the visualization techniques evaluated and further to the improvement of these techniques.

Geo-enabling repositories - techniques, tools, and challenges

Presentation at Open Repositories 2014, Helsinki, Finland, June 9-13, 2014

Data analysis tools and methods for DNA microarray and high-throughput sequencing data

The recent rapid development of biotechnological approaches has enabled the production of large whole genome level biological data sets. In order to handle thesedata sets, reliable and efficient automated tools and methods for data processingand result interpretation are required. Bioinformatics, as the field of studying andprocessing biological data, tries to answer this need by combining methods and approaches across computer science, statistics, mathematics and engineering to studyand process biological data. The need is also increasing for tools that can be used by the biological researchers themselves who may not have a strong statistical or computational background, which requires creating tools and pipelines with intuitive user interfaces, robust analysis workflows and strong emphasis on result reportingand visualization. Within this thesis, several data analysis tools and methods have been developed for analyzing high-throughput biological data sets. These approaches, coveringseveral aspects of high-throughput data analysis, are specifically aimed for gene expression and genotyping data although in principle they are suitable for analyzing other data types as well. Coherent handling of the data across the various data analysis steps is highly important in order to ensure robust and reliable results. Thus,robust data analysis workflows are also described, putting the developed tools andmethods into a wider context. The choice of the correct analysis method may also depend on the properties of the specific data setandthereforeguidelinesforchoosing an optimal method are given. The data analysis tools, methods and workflows developed within this thesis have been applied to several research studies, of which two representative examplesare included in the thesis. The first study focuses on spermatogenesis in murinetestis and the second one examines cell lineage specification in mouse embryonicstem cells.

Mediterranean ecosystems: problems and tools for conservation

Mediterranean ecosystems rival tropical ecosystems in terms of plant biodiversity. The Mediterranean Basin (MB) itself hosts 25 000 plant species, half of which are endemic. This rich biodiversity and the complex biogeographical and political issues make conservation a difficult task in the region. Species, habitat, ecosystem and landscape approaches have been used to identify conservation targets at various scales: ie, European, national, regional and local. Conservation decisions require adequate information at the species, community and habitat level. Nevertheless and despite recent improvements/efforts, this information is still incomplete, fragmented and varies from one country to another. This paper reviews the biogeographic data, the problems arising from current conservation efforts and methods for the conservation assessment and prioritization using GIS. GIS has an important role to play for managing spatial and attribute information on the ecosystems of the MB and to facilitate interactions with existing databases. Where limited information is available it can be used for prediction when directly or indirectly linked to externally built models. As well as being a predictive tool today GIS incorporate spatial techniques which can improve the level of information such as fuzzy logic, geostatistics, or provide insight about landscape changes such as 3D visualization. Where there are limited resources it can assist with identifying sites of conservation priority or the resolution of environmental conflicts (scenario building). Although not a panacea, GIS is an invaluable tool for improving the understanding of Mediterranean ecosystems and their dynamics and for practical management in a region that is under increasing pressure from human impact.

Mediterranean ecosystems: problems and tools for conservation

Mediterranean ecosystems rival tropical ecosystems in terms of plant biodiversity. The Mediterranean Basin (MB) itself hosts 25 000 plant species, half of which are endemic. This rich biodiversity and the complex biogeographical and political issues make conservation a difficult task in the region. Species, habitat, ecosystem and landscape approaches have been used to identify conservation targets at various scales: ie, European, national, regional and local. Conservation decisions require adequate information at the species, community and habitat level. Nevertheless and despite recent improvements/efforts, this information is still incomplete, fragmented and varies from one country to another. This paper reviews the biogeographic data, the problems arising from current conservation efforts and methods for the conservation assessment and prioritization using GIS. GIS has an important role to play for managing spatial and attribute information on the ecosystems of the MB and to facilitate interactions with existing databases. Where limited information is available it can be used for prediction when directly or indirectly linked to externally built models. As well as being a predictive tool today GIS incorporate spatial techniques which can improve the level of information such as fuzzy logic, geostatistics, or provide insight about landscape changes such as 3D visualization. Where there are limited resources it can assist with identifying sites of conservation priority or the resolution of environmental conflicts (scenario building). Although not a panacea, GIS is an invaluable tool for improving the understanding of Mediterranean ecosystems and their dynamics and for practical management in a region that is under increasing pressure from human impact.

The BioDICE Taverna plugin for clustering and visualization of biological data: a workflow for molecular compounds exploration

Background: In many experimental pipelines, clustering of multidimensional biological datasets is used to detect hidden structures in unlabelled input data. Taverna is a popular workflow management system that is used to design and execute scientific workflows and aid in silico experimentation. The availability of fast unsupervised methods for clustering and visualization in the Taverna platform is important to support a data-driven scientific discovery in complex and explorative bioinformatics applications. Results: This work presents a Taverna plugin, the Biological Data Interactive Clustering Explorer (BioDICE), that performs clustering of high-dimensional biological data and provides a nonlinear, topology preserving projection for the visualization of the input data and their similarities. The core algorithm in the BioDICE plugin is Fast Learning Self Organizing Map (FLSOM), which is an improved variant of the Self Organizing Map (SOM) algorithm. The plugin generates an interactive 2D map that allows the visual exploration of multidimensional data and the identification of groups of similar objects. The effectiveness of the plugin is demonstrated on a case study related to chemical compounds. Conclusions: The number and variety of available tools and its extensibility have made Taverna a popular choice for the development of scientific data workflows. This work presents a novel plugin, BioDICE, which adds a data-driven knowledge discovery component to Taverna. BioDICE provides an effective and powerful clustering tool, which can be adopted for the explorative analysis of biological datasets.

Objective characterization of the course of the parasellar internal carotid artery using mathematical tools

Background Along the internal carotid artery (ICA), atherosclerotic plaques are often located in its cavernous sinus (parasellar) segments (pICA). Studies indicate that the incidence of pre-atherosclerotic lesions is linked with the complexity of the pICA; however, the pICA shape was never objectively characterized. Our study aims at providing objective mathematical characterizations of the pICA shape. Methods and results Three-dimensional (3D) computer models, reconstructed from contrast enhanced computed tomography (CT) data of 30 randomly selected patients (60 pICAs) were analyzed with modern visualization software and new mathematical algorithms. As objective measures for the pICA shape complexity, we provide calculations of curvature energy, torsion energy, and total complexity of 3D skeletons of the pICA lumen. We further measured the posterior knee of the so-called ""carotid siphon"" with a virtual goniometer and performed correlations between the objective mathematical calculations and the subjective angle measurements. Conclusions Firstly, our study provides mathematical characterizations of the pICA shape, which can serve as objective reference data for analyzing connections between pICA shape complexity and vascular diseases. Secondly, we provide an objective method for creating Such data. Thirdly, we evaluate the usefulness of subjective goniometric measurements of the angle of the posterior knee of the carotid siphon.

Advanced Building Energy Data Visualization

Advanced Building Energy Data Visualization is a way to detect performance problems in commercialbuildings. By placing sensors in a building that collects data from example, air temperature and electricalpower, then makes it possible to calculate the data in Data Visualization software. This softwaregenerates visual diagrams so the building manager or building operator can see if for example thepower consumption is to high.A first step (before sensors are installed in a building) to see how the energy consumption is in abuilding can be to use a Benchmarking Tool. There is a number of Benchmarking Tools that is availablefor free on the Internet. Each tool have a bit different approach, but they all show how much energyconsumption there is in a building compared to other similar buildings.In this study a new web design for the benchmarking tool CalARCH has been developed. CalARCHis developed at the Berkeley Lab in Berkeley, California, USA. CalARCH uses data collected only frombuildings in California, and is only for comparing buildings in California with other similar buildingsin the state.Five different versions of the web site were made. Then a web survey was done to determine whichversion would be the best for CalARCH. The results showed that Version 5 and Version 3 was the best.Then a new version was made, based on these two versions. This study was made at the LawrenceBerkeley Laboratory.

Software Tools For Large Scale Interactive Hydrodynamic Modeling

Running hydrodynamic models interactively allows both visual exploration and change of model state during simulation. One of the main characteristics of an interactive model is that it should provide immediate feedback to the user, for example respond to changes in model state or view settings. For this reason, such features are usually only available for models with a relatively small number of computational cells, which are used mainly for demonstration and educational purposes. It would be useful if interactive modeling would also work for models typically used in consultancy projects involving large scale simulations. This results in a number of technical challenges related to the combination of the model itself and the visualisation tools (scalability, implementation of an appropriate API for control and access to the internal state). While model parallelisation is increasingly addressed by the environmental modeling community, little effort has been spent on developing a high-performance interactive environment. What can we learn from other high-end visualisation domains such as 3D animation, gaming, virtual globes (Autodesk 3ds Max, Second Life, Google Earth) that also focus on efficient interaction with 3D environments? In these domains high efficiency is usually achieved by the use of computer graphics algorithms such as surface simplification depending on current view, distance to objects, and efficient caching of the aggregated representation of object meshes. We investigate how these algorithms can be re-used in the context of interactive hydrodynamic modeling without significant changes to the model code and allowing model operation on both multi-core CPU personal computers and high-performance computer clusters.

An online platform for real-time sensor data collection, visualization, and sharing

Sharing sensor data between multiple devices and users can be^challenging for naive users, and requires knowledge of programming and use of different communication channels and/or development tools, leading to non uniform solutions. This thesis proposes a system that allows users to access sensors, share sensor data and manage sensors. With this system we intent to manage devices, share sensor data, compare sensor data, and set policies to act based on rules. This thesis presents the design and implementation of the system, as well as three case studies of its use.

Simulation Tools of DC-DC Converters for Power Electronics Education

This paper presents interactive simulation tools to support the enhancement of power electronics education considering DC to DC converters. These interactive tools make use of the benefits of Java language to provide a dynamic and interactive visualization of simulations in steady-state for idealized non-isolated DC to DC converters. Additionally, this paper discusses the features and the usage of the interactive educational tools to serve as a first design tool for the laboratory experiments in the power electronics courses. In this way, some results were confronted with a well-known simulator package and with experimental results in order to validate the developed interactive simulation tools.

Interactive DC-DC converters tools for instant design and education

This paper deals with the usage of interactive simulations tools to serve as an oriented design tool for the lectures and laboratory experiments in the power electronics courses. A dynamic and interactive visualization of simulations for idealized converters in steady state are provided by the proposed educational tools, allowing students to acquire qualification in non-isolated DC-DC converters, without previous circuitry knowledge, either without the usage of sophisticated simulation packages. The interaction with proposed simulation tools can be accomplished by student using direct or graphic mode. In direct mode the parameters related with the design of converter can be inserted simply editing default values presented in textboxes, while in the graphic mode students interact indirectly with design information by manipulating visual widgets. In order to corroborate the proposed interactive simulation tools, comparisons of results from buck-boost and boost converters on proposed tools and a well-known simulator package with those on experimental evaluation from laboratory classes were presented. © 2009 IEEE.