IU OREChem Summary Slides Marlon Pierce, Geoffrey Fox, Sashikiran Challa

IU’s ORE-CHEM Pipeline Harvest NIH PubChem for 3D Structures Convert PubChem XML to CML Convert CML to Gaussian Input Submit Jobs to TeraGrid with Swarm Convert Gaussian Output to CML Convert CML to RDF->ORE- Chem Insert RDF into RDF Triple Store Conversions are done with Jumbo/CML tools from Peter Murray Rust’s group at Cambridge. Swarm is a Web service capable of managing 10,000’s of jobs on the TeraGrid. We are developing a Dryad version of the pipeline. Goal is to create a public, searchable triple store populated with ORE-CHEM data on drug-like molecules.

Swarm-Grid Swarm considers traditional Grid HPC cluster are suitable for the high-throughput jobs. – Parallel jobs (e.g. MPI jobs) – Long running jobs Resource Ranking Manager – Prioritizes the resources with QBETS, INCA Fault Manager – Fatal faults – Recoverable faults Resource Ranking Manager Grid HPC/Condor pool Resource Connector Condor(Grid/Vanilla) with Birdbath Grid HPC Clusters Condor Cluster Standard Web Service Interface Swarm-Grid QBETS Web Service Local RDMBS MyProxy Server MyProxy Server Hosted by TeraGrid Project Hosted by UCSB Request Manager Job Distributor Job Queue Data Model Manager Fault Manager User A’s Job Board