Abstract
In the present paper we explain the basic ideas of Robust Perron Cluster Analysis (PCCA+) and exemplify the different application areas of this new and powerful method. Recently, Deuflhard and Weber [5] proposed PCCA+ as a new cluster algorithm in conformation dynamics for computational drug design. This method was originally designed for the identification of almost invariant subsets of states in a Markov chain. As an advantage, PCCA+ provides an indicator for the number of clusters. It turned out that PCCA+ can also be applied to other problems in life science. We are going to show how it serves for the clustering of gene expression data stemming from breast cancer research [20]. We also demonstrate that PCCA+ can be used for the clustering of HIV protease inhibitors corresponding to their activity. In theoretical chemistry, PCCA+ is applied to the analysis of metastable ensembles in monomolecular kinetics, which is a tool for RNA folding [21].
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Weber, M., Kube, S. (2005). Robust Perron Cluster Analysis for Various Applications in Computational Life Science. In: R. Berthold, M., Glen, R.C., Diederichs, K., Kohlbacher, O., Fischer, I. (eds) Computational Life Sciences. CompLife 2005. Lecture Notes in Computer Science(), vol 3695. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11560500_6
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DOI: https://doi.org/10.1007/11560500_6
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