Computational Life Sciences

The integration of knowledge in the life sciences is continuing apace with ev- increasingimportancebeing placedoncomputer-basedmethodsofdata capture, analysis, and knowledge representation. Today, our many di?erent sciences are providing us with a sea of information: it is the handling of this in?ux that is becoming a key discovery and regulatory question. The solutions to these problems will result in advancements to all of the involved sciences and will be highly in?uential both in the selection of the areas scientists seek to investigate and also on their success. For this to happen, it is crucial to establish an open and lively exchange between computer scientists, biologists, and chemists. To encourage precisely this type of exchange, crossing the borders of the sciences, we organized the 1st Symposium on Computational Life Science in Konstanz, Germany(September 25 27,2005). Themainobjectiveofthesymposiumwasto formbridges,bringingtogetherscientistsfromavarietyofdisciplinestoexchange ideas and research e?orts and to talk about the problems in areas of research that up until now have not been visible at an interdisciplinary level. Our conference program shows that the scienti?c mix worked out very well. From 49 submissions, 21 were selected for presentation at the symposium, c- ering areas ranging from high-level system biology to data analysis related to mass spec traces. As a supplement to the regularconference program,we dedicated one section to papers presentedinthe frameworkof a workshoponDistributed Data Mining in the Life Sciences (LifeDDM), organized by Giuseppe Di Fatta.

Contenu
Systems Biology.- Structural Protein Interactions Predict Kinase-Inhibitor Interactions in Upregulated Pancreas Tumour Genes Expression Data.- Biochemical Pathway Analysis via Signature Mining.- Recurrent Neuro-fuzzy Network Models for Reverse Engineering Gene Regulatory Interactions.- Data Analysis and Integration.- Some Applications of Dummy Point Scatterers for Phasing in Macromolecular X-Ray Crystallography.- BioRegistry: A Structured Metadata Repository for Bioinformatic Databases.- Robust Perron Cluster Analysis for Various Applications in Computational Life Science.- Structural Biology.- Multiple Alignment of Protein Structures in Three Dimensions.- Protein Annotation by Secondary Structure Based Alignments (PASSTA).- MAPPIS: Multiple 3D Alignment of Protein-Protein Interfaces.- Genomics.- Frequent Itemsets for Genomic Profiling.- Gene Selection Through Sensitivity Analysis of Support Vector Machines.- The Breakpoint Graph in Ciliates.- Computational Proteomics.- ProSpect: An R Package for Analyzing SELDI Measurements Identifying Protein Biomarkers.- Algorithms for the Automated Absolute Quantification of Diagnostic Markers in Complex Proteomics Samples.- Detection of Protein Assemblies in Crystals.- Molecular Informatics.- Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP).- Increasing Diversity in In-silico Screening with Target Flexibility.- Multiple Semi-flexible 3D Superposition of Drug-Sized Molecules.- Molecular Structure Determination and Simulation.- Efficiency Considerations in Solving Smoluchowski Equations for Rough Potentials.- Fast and Accurate Structural RNA Alignment by Progressive Lagrangian Optimization.- Visual Analysis of Molecular Conformations by Means of a Dynamic Density Mixture Model.- Distributed Data Mining.- Distributed BLAST in a Grid Computing Context.- Parallel Tuning of Support Vector Machine Learning Parameters for Large and Unbalanced Data Sets.- The Architecture of a Proteomic Network in the Yeast.