CombiChem

IBM

Structure-Property Mapping

Combinatorial Chemistry and the GridJ Frey

Department of Chemistry

University of Southampton

CombiChem

IBM

IBM

Bristol Chemistry

PfizerCCDC

Roche

IT Innovation Centre

EPSRC X-Ray Service Electron Microscope

CentreMass SpecSTM/AFM

ca. £350k “in kind”

Combinatorial Consortium

£700k pa

Chemistry Computer Science

StatisticsCombinatorial Centre

University of Southampton

£6M£1.15M

RSC IUPAC

CombiChem

IBM

Industrial Participation

• Contributions– advice and critical review (all participants)– testing CombiChem grid prototypes (Roche, Pfizer,

CCDC)– software, advice and support (CCDC, IBM)

• Benefits– assess knowledge sharing in/with industry (Roche,

Pfizer)– assess industrial services potential (CCDC)– understand long-term infrastructure needs (IBM)

CombiChem

IBM

Objectives: Chemistry• Measurement and correlation of structures and

properties of families of compounds and materials• Structure and property databases with links to

modelling and simulation calculations• Provision of modern statistical software designed

for combinatorial approaches • Methodology for the design of new materials with

desired properties

CombiChem

IBM

The Grid• Grid is needed because

– Volume of data (data, images, video)– Scale of computation (analysis, simulation)– Complexity of process (automation)

• Grid service development– e-Lab (real-time, metadata, annotation)– Provenance (audit trials, timestamps, process)– e-Dissemination (exporting knowledge)

CombiChem

IBM

Growth of the Crystal Structure Database

0

50000

100000

150000

200000

1950 1955 1960 1965 1970 1975 1980 1985 1990 1995

Year

No

. of

Str

uc

ture

s

all inorganics

all organicsCombiChem will accelerate this trend!