Process Automation

Provision of mechanisms to automatise workflows from molecular science and engineering, for example the development of QSAR models.

Challenges:

  • the different data formats and types
  • incompatible formats of output data sets of one step and input data sets of the successor step
  • compute intensive tasks

Solution:

  • definition of abstract application and data interfaces
  • provision of appropriate data transformation methods
  • distribution of data parallel tasks onto available resources
  • workflow support within the UNICORE Client.

Read more about Grid Integration