The analysis of complex systems frequently poses the challenge to distinguish correlation from causation. Statistical physics has inspired very promising approaches to search for correlations in time series; the transfer entropy in particular [1]. Now, methods from computational statistics can quantitatively assign significance to such correlation measures. In this study, we propose and apply a procedure to statistically assess transfer entropies by one-sided tests. We introduce to null models of vanishing correlations for time series with memory. We implemented them in an OpenMP-based, parallelized C++package for multi-core CPUs. Using template meta-programming, we enable a compromise between memory and run time efficiency.

BackgroundSelective pressure in molecular evolution leads to uneven distributions of amino acids and nucleotides. In fact one observes correlations among such constituents due to a large number of biophysical mechanisms (folding properties, electrostatics, ...). To quantify these correlations the mutual information -after proper normalization - has proven most effective. The challenge is to navigate the large amount of data, which in a study for a typical protein cannot simply be plotted.ResultsTo visually analyze mutual information we developed a matrix visualization tool that allows different views on the mutual information matrix: filtering, sorting, and weighting are among them. The user can interactively navigate a huge matrix in real-time and search e.g., for patterns and unusual high or low values. A computation of the mutual information matrix for a sequence alignment in FASTA-format is possible. The respective stand-alone program computes in addition proper normalizations for a null model of neutral evolution and maps the mutual information to Z-scores with respect to the null model.ConclusionsThe new tool allows to compute and visually analyze sequence data for possible co-evolutionary signals. The tool has already been successfully employed in evolutionary studies on HIV1 protease and acetylcholinesterase. The functionality of the tool was defined by users using the tool in real-world research. The software can also be used for visual analysis of other matrix-like data, such as information obtained by DNA microarray experiments. The package is platform-independently implemented in and free for academic use under a GPL license.

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