Application of integrated ChemAxon software in the SZTAKI Desktop Grid based CancerGrid System

Products JChem Base, Standardizer Product group IT platform toolkit

SZTAKI Desktop Grid (SZDG) is an extension of BOINC in order to make it more flexible, versatile and scalable. BOINC infrastructure gives the possibility to gather huge amount of resources to run computation, while SZDG – through a set of tools – provides a framework to ease application development, porting and work unit creation. In the CancerGrid EU FP7 project, a private Desktop Grid infrastructure has been built based on SZDG to perform chemistry-related computations on the field of drug design. Among others, ChemAxon’s software (JChem Base (including Marvin and Naming Plugin) as well as the Standardizer) have been implemented to ensure smooth parallel operation of chemoinformatics under the Desktop Grid infrastructure. The applications are combined into workflows to support descriptor calculation, model building, property prediction, etc. The workflows are managed and processed by a web portal where the users can also maintain their compounds, models, properties. The resulting portal-szdg pairing is a general framework that can be specialized to any research area by adding applications, workflows and web port-lets as plugins. At the poster session, a demo will be provided for the audience in order to introduce the CancerGrid System during operation. Any feedback is welcome!