= Workflow Workgroup = Here I hope to learn from Taverna, Remora, MOWServ etc. other existing workflow frameworks which utilize various webservices. == Existing Workflow Engines == Desktop/Rich Client Applicaiotns: * [http://taverna.sourceforge.net/ Taverna] * [http://jeti.cs.uni-dortmund.de/biojeti/ Bio-jETI] * [http://www.kepler-project.org/Wiki.jsp?page=KeplerProject Kepler] Web Applications: * [http://lipm-bioinfo.toulouse.inra.fr/remora/cgi/remora.cgi Remora] * [http://www.inab.org/MOWServ/ MOWServ] * [http://ubio.bioinfo.cnio.es/biotools/IWWEM/workflowmanager.html IWWE&M (INB Web Workflow Enactor and Manager)] == Discussion Items == * What is the current bottleneck to create bioinformatics workflows? * What kind of workflows have been created? (see examples below) * What kind of services are missing yet? (see wishlist below) * ID mapping problem * Some usufl services are already there: * [http://www.biomart.org/ BioMart] * [http://www.ebi.ac.uk/Tools/picr/ PICR] * Need standard API! * One-to-many/many-to-one mapping problem * Data format conversion * Job management * Remote and local execution * Grid integration * One possible solution to provide grid access from simple web service API: [http://nbcr.net/software/opal/ NBCR Opal Toolkit] == Example Workflows and Current Isuues == * Network/Pathway Analysis (suppose client is [http://www.cytoscape.org/ Cytoscape]) 1. Load Networks from various kinds of data sources: * local files * web services ([http://www.ebi.ac.uk/intact/site/index.jsf IntAct], etc.) * manually download from web applications ([http://string.embl.de/ STRING], [http://www.thebiogrid.org/ BioGRID], etc.) * NLP(Natual Language Processiong)-based data miner ([http://www.agilent.com/labs/research/litsearch.html Agilent Litelature Search]) 1. Load annotations: * Local files (XML docs/text file/Excel worksheet) * Web services (BioMart, NCBI Gene, PICR, KEGG) * Gene Ontology * Gene Expression data 1. Analyze the networks by plugins * [http://baderlab.org/Software/MCODE MCODE] * jActiveModules 1. Visualize the result 1. Generate publishable quality images * Questions: * How can we (at least partially) automate this by connecting to other workflow engins? * Scripting vs Visual Programming * (Please add your typical workflows here...) * Sample workflows in Web API for Bioinformatics (WABI) * http://www.xml.nig.ac.jp/workflow/index.html * http://www.myexperiment.org * http://ubio.bioinfo.cnio.es/biotools/IWWEM/workflowmanager.html == Workflow Wishlist == * Obtaining a sequence family and/or profile associated with a PDB entry * This would involve: 1. Get FASTA file for PDB chain (from RCSB-PDB, MSD-EBI, or PDBj) 2. Get family and/or profile (from NCBI, UNIPROT or DDBJ) * Build phylogenetic tree from set of sequence and structure alignments * This is trickier then the above example, but one approach would be: 1. Cluster sequences using clustalw (from NCBI,EBI, DDBJ) 2. Collect the PDB IDs for each sequence that has a structure (from RCSB-PDB, MSD-EBI, or PDBj:Sequence Navigator) 3. Compute all-on-all structure alignments for those sequences with structures (from MSD-EBI:SSM or PDBj:ASH) 4. Now, combine all the sequence scores and structure scores (if available) into a single distance matrix 5. Compute tree from distance matrix