13,952 research outputs found
Context-aware visual exploration of molecular databases
Facilitating the visual exploration of scientific data has
received increasing attention in the past decade or so. Especially
in life science related application areas the amount
of available data has grown at a breath taking pace. In this
paper we describe an approach that allows for visual inspection
of large collections of molecular compounds. In
contrast to classical visualizations of such spaces we incorporate
a specific focus of analysis, for example the outcome
of a biological experiment such as high throughout
screening results. The presented method uses this experimental
data to select molecular fragments of the underlying
molecules that have interesting properties and uses the
resulting space to generate a two dimensional map based
on a singular value decomposition algorithm and a self organizing
map. Experiments on real datasets show that
the resulting visual landscape groups molecules of similar
chemical properties in densely connected regions
Visual and computational analysis of structure-activity relationships in high-throughput screening data
Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent work in visualisation and data mining that can be used to develop structure-activity relationships from such chemical/biological datasets
Somoclu: An Efficient Parallel Library for Self-Organizing Maps
Somoclu is a massively parallel tool for training self-organizing maps on
large data sets written in C++. It builds on OpenMP for multicore execution,
and on MPI for distributing the workload across the nodes in a cluster. It is
also able to boost training by using CUDA if graphics processing units are
available. A sparse kernel is included, which is useful for high-dimensional
but sparse data, such as the vector spaces common in text mining workflows.
Python, R and MATLAB interfaces facilitate interactive use. Apart from fast
execution, memory use is highly optimized, enabling training large emergent
maps even on a single computer.Comment: 26 pages, 9 figures. The code is available at
https://peterwittek.github.io/somoclu
Information visualization for DNA microarray data analysis: A critical review
Graphical representation may provide effective means of making sense of the complexity and sheer volume of data produced by DNA microarray experiments that monitor the expression patterns of thousands of genes simultaneously. The ability to use ldquoabstractrdquo graphical representation to draw attention to areas of interest, and more in-depth visualizations to answer focused questions, would enable biologists to move from a large amount of data to particular records they are interested in, and therefore, gain deeper insights in understanding the microarray experiment results. This paper starts by providing some background knowledge of microarray experiments, and then, explains how graphical representation can be applied in general to this problem domain, followed by exploring the role of visualization in gene expression data analysis. Having set the problem scene, the paper then examines various multivariate data visualization techniques that have been applied to microarray data analysis. These techniques are critically reviewed so that the strengths and weaknesses of each technique can be tabulated. Finally, several key problem areas as well as possible solutions to them are discussed as being a source for future work
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