simdat and egee clemens–august thole fhg scai hans-christian hoppe intel geneva, june 14, 2004...
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SIMDAT and EGEESIMDAT and EGEE
ClemensClemens––August TholeAugust TholeFhG SCAIFhG SCAI
Hans-Christian HoppeHans-Christian HoppeIntelIntel
Geneva, June 14, 2004Geneva, June 14, 2004
SIMDAT
SIMDAT
SIMDAT - IntroductionSIMDAT - IntroductionFour 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 3SCAI Trottenberg/TholeWorkshop „Grids for Complex Problem Solving“
19. April 2023 /319. April 2023 /3
CAE Process Chain expands to CAE Network
Dis
trib
ute
dD
istr
ibu
ted
Dat
abas
esD
atab
ases
Info
rmat
ion
In
form
atio
n
Man
agem
ent
Man
agem
ent
Solving PostprocessingPDM/CAD Preprocessing
Queries TransparencyAccess Control
Searching ReliabilityLoad Balancing
Messaging Accounting
Audi external engineering partners
VW Group external system developers
World system suppliers
page 4
•Server-based Architecture
•Application Integration
Preprocessing Solving Postprocessing
MSC.Virtual Insight Overview
FilesFiles
JobSub-
mission
AutomaticReport Generation
AutomaticModel Documentation
A
B
C
M1-A
M1-BM1-C
M2-A
M2-B
M2-C
X
Y
Z
X
Y
Z c1
X
Y
Z
Y
Z c1
Z c2
Z c2
•Central Knowledge Base
•Fully Web-centric
•Standardized Reporting
Database
•Oracle Support
•Variant Computation
•Results Comparison
Quelle: MSC.SOFTWARE
AUDI AG26.03.2004 /5
CA-IntegrationOpportunities 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
CA
D-In
tegr
atio
n La
yer
Fram
ewor
k
App
l.A
App
l.B
App
l.C
App
l.D
App
l.E
CA
T-Integration Layer
Framew
orkA
ppl.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 6SCAI Trottenberg/TholeWorkshop „Grids for Complex Problem Solving“
19. April 2023 /6Copyrights 2002 © LION bioscience AG
3 Drug design and integration requiements2
The Drug Discovery Process
Prediction
Analysis
Admin-istration
Knowledgesharing
Chemistry
Lead ID Optim.
Biology
Target ID Target Val. Preclinical
Clinical
I II III Reg.
Decisionsupport
Decision support• Aggregation and standardization of available
scientific information• Interface to economic and legal (IP) information
Integration
Linking compound to genesequence data
Linking target data to clinical
trial data
InSilico targetvalidationsupport
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 7SCAI Trottenberg/TholeWorkshop „Grids for Complex Problem Solving“
19. April 2023 /7Copyrights 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 Lead Optimisation
CRO
CRO
Public data
Third Party data Public data
page 8SCAI Trottenberg/TholeWorkshop „Grids for Complex Problem Solving“
19. April 2023 /8Copyrights 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 D
ata
DAS, Lotus Notes,
e-room, etc
BLAST, FASTA, Expression analysis, etc
TAMBIS, GO, BioWisdom, etc
SRS, MyGrid, Ensembl, etc.
Structured Un-Structured Semi-Structured
Standards
SIMDAT
Key Grid TechnologiesKey Grid Technologies
Key technologies:Key technologies: Knowledge ServicesKnowledge Services Integration of Analysis ServicesIntegration of Analysis Services OntologiesOntologies WorkflowWorkflow Administration of Virtual OrganizationsAdministration of Virtual Organizations Access to Remote Data Repositories Integrated Grid InfrastructuresIntegrated Grid Infrastructures
SIMDAT
SIMDAT - StrategySIMDAT - 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 18 PM 30 PM 48
Infrastructure
PM 12
•Roadmap and basic Grid infrastructure available
Assessment
PM 36
•Industrial review & assessment of prototypes
SIMDAT
Project StructureProject Structure
Workflow
Ontologies
Analysis Services
Virtual Organisations
Distributed Data Access
Integrated Grid Infrastructure Prototypes
Knowledge Discovery
Gridtechno-
logyresearch
Auto-motive
Pharma Aero- space
Meteo TechnologyChampions
Intel
BAE Systems
Inforsense
Ontoprise
MSC
Fraunhofer
SIMDAT
Key Requirements – First 12 MonthsKey Requirements – First 12 Months Requirements analysis & roadmapRequirements analysis & roadmap
consolidate requirements by application areasconsolidate requirements by application areasprovide gap analysis with existing systemsprovide gap analysis with existing systemsprioritize requirements and produce roadmapprioritize requirements and produce roadmap
Basic Grid infrastructureBasic Grid infrastructureaccess to computing and data resourcesaccess to computing and data resourcesdynamic resource advertising and querydynamic resource advertising and querybasic accounting and monitoring basic accounting and monitoring address security issues (authentication, authorization)address security issues (authentication, authorization)work in a commercial setup (firewalls)work in a commercial setup (firewalls)reliability, ease of installation and operationreliability, ease of installation and operation
SIMDAT
Key Requirements – First 18 MonthsKey Requirements – First 18 Months Distributed access to (central) databasesDistributed access to (central) databases
unlimited distributed read accessunlimited distributed read access(limited) distributed upgrades/writes(limited) distributed upgrades/writesuse DB to store small–medium datasetsuse DB to store small–medium datasetsuse DB to store references to large datasetsuse DB to store references to large datasets
Integrate with VO service componentIntegrate with VO service component Integrate with applications and PSE layerIntegrate with applications and PSE layer
engineering PSE, PDM systemsengineering PSE, PDM systemsbioscience middleware (Lion SRS, ...)bioscience middleware (Lion SRS, ...)meteo prediction and archival systemsmeteo prediction and archival systems
SIMDAT
Key Requirements – Months 18–30Key Requirements – Months 18–30 Work towards virtualizationWork towards virtualization
federate DBs distributed across partners/sitesfederate DBs distributed across partners/sitesremove limits on distributed update/writeremove limits on distributed update/writevirtualize SQL queries and data formatsvirtualize SQL queries and data formatssupport different DB implementations (IBM, Oracle, ...)support different DB implementations (IBM, Oracle, ...)integrate provenance informationintegrate provenance informationaccommodate large entriesaccommodate large entries
Integrate Grid developmentsIntegrate Grid developmentsother FP6 projects (NextGRID, ...)other FP6 projects (NextGRID, ...)rest of the worldrest of the world
SIMDAT
Cooperation with EGEECooperation with EGEE Evaluate EGEE Grid systemEvaluate EGEE Grid system
main interest in basic mechanisms and data accessmain interest in basic mechanisms and data accessefficient transfer of large filesefficient transfer of large files
Share requirements analysis from applications Share requirements analysis from applications and “high–level” Grid componentsand “high–level” Grid componentsmaybe align development process, exchange maybe align development process, exchange
componentscomponents Experiment with applications on top of EGEEExperiment with applications on top of EGEE
early adopters in SimDATearly adopters in SimDAT
SIMDAT
Options for Grid Infrastructure (Intel)Options for Grid Infrastructure (Intel) The WSRF “putsch” has changed the Grid The WSRF “putsch” has changed the Grid
landscapelandscapeGT3 no optionGT3 no optiondoubts about GT4 timescale and reliabilitydoubts about GT4 timescale and reliabilitywould like to have a WS–oriented interface, falling would like to have a WS–oriented interface, falling
back to GT2 riskyback to GT2 riskyoptions include EGEE, GRIA, Unicore/WS ...options include EGEE, GRIA, Unicore/WS ...
For DB access, chosen system must support For DB access, chosen system must support OGSA-DAIOGSA-DAI