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

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

SCAI 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

•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)


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



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



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

Capability Providers

Grid Technologists

End Users

SIMDAT PartnersSIMDAT Partners

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

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

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