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Analysis of mass spectrometry data using sub-spectra and wavelets
Wouter Meuleman, Marcel Reinders, Lodewyk Wessels
Netherlands Cancer Institute / Delft University of Technology, Netherlands

SELDI mass spectra are constructed from single-shot sub-spectra, exhibiting varying noise and signal levels. We analyse these sub-spectra separately using wavelets and combine findings afterwards. This approach provides statistical meaning to found peaks, increases sensitivity and specificity, and removes the need for ad hoc noise removal methods.

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Rapid prototyping of a docking algorithm using the BALL library
Christine Hedderich, Oliver Kohlbacher, Andreas Hildebrandt
Saarland University, Germany

In this work, we report on an implementation and extension of the Stochastic Roadmap-approach to protein docking (Apaydin et al.), performed as the first author's master's thesis.Our work demonstrates that the Biochemical ALgorithms Library, BALL, significantly reduces development time and gives easy access to a wide range of molecular modelling functionality.

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Pck, a software for pockets detection and analysis
Benjamin schwarz, Jean-Marie Wurtz
IGBMC, France

We present a software to detect pockets and ease their analysis through a VMD Plugin. It is based on computational geometry for molecular description and pocket detection, and introduces novel functionalities and descriptions for their analysis.

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