ChemTaverna is a pilot project currently being undertaken to investigate the application of Taverna in cheminformatics by scientists at the School of Chemistry, University of Southampton in collaboration with developers at the Manchester Interdisciplinary Biocentre (MIB).
A range of cheminformatics services are available for use in the Taverna Workbench – their descriptions and example workflows showing how they can be used in data analyses are available on-line. All cheminformatics services can be imported to the Workbench in one go in the form of the Chemistry Service Set , which is available from myExperiment as a Service Set Pack.
The results from cheminformatics workflows will be shared by means of blogs to provide a notebook record of data analyses. The ChemTaverna project will also investigate how laboratory instrumentation can be controlled in workflows for use in closed-loop optimization experiments to enhance the performance of analytical instruments.
UsefulChem project, an Open Notebook Science project in chemistry led by the Bradley Laboratory at Drexel University, have created many useful chemistry workflows using Taverna. The workflows are described at Jean-Claude Bradley’s UsefulChem blog.
