SIMDAT and EGEE Clemens–August Thole FhG SCAI Hans-Christian Hoppe Intel Geneva, June 14, 2004 SIMDAT

SIMDAT - Introduction Four sectors of international economic importance: Automotive Pharmaceutical Aerospace Meteorology Seven Grid-technology development areas: Grid infrastructure Distributed Data Access VO Administration Workflows Ontologies Analysis Services Knowledge Services The solution of industrially relevant complex problems using data-centric Grid technology. SIMDAT is coordinated by Fraunhofer SCAI

page 3 SCAI Trottenberg/Thole Workshop „Grids for Complex Problem Solving“ 23/08/15 /3 CAE Process Chain expands to CAE Network DistributedDatabases InformationManagement Solving PostprocessingPDM/CAD Preprocessing Queries Transparency Access Control Searching Reliability Load Balancing Messaging Accounting Audiexternal engineering partners VW Group external system developers Worldsystem suppliers

page 4 Server-based Architecture Application Integration Preprocessing Solving Postprocessing MSC.Virtual Insight Overview Files Job Sub- mission Automatic Report Generation Automatic Model Documentation A B C M1-A M1-B M1-C M2-A M2-B M2-C X Y Z X Y Z c1 X Y Z Y Z c2 Central Knowledge Base Fully Web-centric Standardized Reporting Database Oracle Support Variant Computation Results Comparison Quelle: MSC.SOFTWARE

AUDI AG /5 CA-Integration Opportunities for Grid Technology in Industry Product-Lifecycle-Management based on CAx-data management, Configuration management, Component management and Logistic. Based on CA-Integration. CAE-Integration Layer Framework Appl. A Appl. B Appl. C Appl. D Appl. E CAD-Integration Layer Framework Appl. A Appl. B Appl. C Appl. D Appl. E CAT-Integration Layer Framework Appl. A Appl. B Appl. C Appl. D Appl. E GRID Standardised integration of distributed data bases for applications for different disciplines (design, test, CAE validation)

page 6 SCAI Trottenberg/Thole Workshop „Grids for Complex Problem Solving“ 23/08/15 /6 Copyrights 2002 © LION bioscience AG 3  Drug design and integration requiements 2 The Drug Discovery Process Prediction Analysis Admin- istration Knowledge sharing Chemistry Lead IDOptim. Biology Target IDTarget Val.Preclinical Clinical I II III Reg. Decision support Decision support Aggregation and standardization of available scientific information Interface to economic and legal (IP) information Integration Linking compound to gene sequence data Linking target data to clinical trial data InSilico target validation support Integration of Flat file and relational data Third party software Individual internal systems In-Silico ADME-Tox prediction  Improved algorithms and extension of functionalities Source: Survey conducted by LION with The Boston Consulting Group, Spring 2002

page 7 SCAI Trottenberg/Thole Workshop „Grids for Complex Problem Solving“ 23/08/15 /7 Copyrights 2002 © LION bioscience AG 6  Drug design and integration requiements Customer Scenario Gene Expression Target Validation Proteomics DNA Sequencing Gene Expression Lead Identification Lead Optimisation CRO Public data Third Party data Public data

page 8 SCAI Trottenberg/Thole Workshop „Grids for Complex Problem Solving“ 23/08/15 /8 Copyrights 2002 © LION bioscience AG 7  Drug design and integration requiements Layers of Services need to be integrated Data Federation and Integration Collaboration Data Mining/Analysis Semantic Mapping Meta Data DAS, Lotus Notes, e-room, etc BLAST, FASTA, Expression analysis, etc TAMBIS, GO, BioWisdom, etc SRS, MyGrid, Ensembl, etc. StructuredUn-StructuredSemi-Structured Standards

SIMDAT Capability Providers Grid TechnologistsEnd Users SIMDAT Partners

SIMDAT Key Grid Technologies  Key technologies:  Knowledge Services  Integration of Analysis Services  Ontologies  Workflow  Administration of Virtual Organizations   Access to Remote Data Repositories  Integrated Grid Infrastructures

SIMDAT SIMDAT - Strategy Connectivity Interoperability Knowledge Grid infrastructure & Distributed DB access operational Enhanced Grid functionality available VOs, Virtual data repository, workflows, ontology Pull in FP6 results Operate knowledge capture, discovery & mining Leverage NG workflow and Grid capabilities PM 18PM 30PM 48 Infrastructure PM 12 Roadmap and basic Grid infrastructure available Assessment PM 36 Industrial review & assessment of prototypes

SIMDAT Project Structure Workflow Ontologies Analysis Services Virtual Organisations Distributed Data Access Integrated Grid Infrastructure Prototypes Knowledge Discovery Grid techno- logy research Auto- motive PharmaAero- space Meteo Technology Champions Intel BAE Systems Inforsense Ontoprise MSC Fraunhofer

SIMDAT Key Requirements – First 12 Months  Requirements analysis & roadmap  consolidate requirements by application areas  provide gap analysis with existing systems  prioritize requirements and produce roadmap  Basic Grid infrastructure  access to computing and data resources  dynamic resource advertising and query  basic accounting and monitoring  address security issues (authentication, authorization)  work in a commercial setup (firewalls)  reliability, ease of installation and operation

SIMDAT Key Requirements – First 18 Months  Distributed access to (central) databases  unlimited distributed read access  (limited) distributed upgrades/writes  use DB to store small–medium datasets  use DB to store references to large datasets  Integrate with VO service component  Integrate with applications and PSE layer  engineering PSE, PDM systems  bioscience middleware (Lion SRS,...)  meteo prediction and archival systems

SIMDAT Key Requirements – Months 18–30  Work towards virtualization  federate DBs distributed across partners/sites  remove limits on distributed update/write  virtualize SQL queries and data formats  support different DB implementations (IBM, Oracle,...)  integrate provenance information  accommodate large entries  Integrate Grid developments  other FP6 projects (NextGRID,...)  rest of the world

SIMDAT Cooperation with EGEE  Evaluate EGEE Grid system  main interest in basic mechanisms and data access  efficient transfer of large files  Share requirements analysis from applications and “high–level” Grid components  maybe align development process, exchange components  Experiment with applications on top of EGEE  early adopters in SimDAT

SIMDAT Options for Grid Infrastructure (Intel)  The WSRF “putsch” has changed the Grid landscape  GT3 no option  doubts about GT4 timescale and reliability  would like to have a WS–oriented interface, falling back to GT2 risky  options include EGEE, GRIA, Unicore/WS...  For DB access, chosen system must support OGSA-DAI