Drug Design & Delivery: The role of e -Science

1. X-ray single Mol Drug Design & Delivery:The role of e-Science STM Raman Jeremy Frey School of Chemistry University of Southampton, UK Ocean Monolayer Jeremy Frey

2. e-Science • ‘e-Science is about global collaboration in key areas of science, and the next generation of infrastructure that will enable it.’ • ‘e-Science will change the dynamic of the way science is undertaken.’ John Taylor, DG of UK OST • ‘[The Grid] intends to make access to computing power, scientific data repositories and experimental facilities as easy as the Web makes access to information.’ Tony Blair, 2002 Jeremy G. Frey

3. The UK e-Science Challenge • £120M over a 3 Year Programme to create the next generation IT infrastructure to support e-Science and Business • Essential that UK plays a leading role in Global Grid development with the USA and EU • Phase 1: Started roll out of plan for Grid Research, Development and Support of e-Science Pilot Projects Jeremy G. Frey

4. UK e-Science Grid Edinburgh Glasgow DL Newcastle Belfast Manchester Cambridge Oxford Hinxton RAL Cardiff London Southampton Jeremy G. Frey

5. National e-Science Centre (NeSC) • NeSC is in Edinburgh • Provides Courses & Meetings • Also has some funding for fellowships to visit NeSC Jeremy G. Frey

6. The Collaboratory Concept • In 1989, William Wulf, then with the U.S. National Science Foundation, defined a collaboratory as "a center without walls, in which the nation's researchers can perform their research without regard to geographical location, interacting with colleagues, accessing instrumentation, sharing data and computational resources, and accessing information in digital libraries." Jeremy G. Frey

7. HPC Experiment Storage Analysis HPC Experiment Computing Storage Analysis HPC The Current “Client – Server ad hock” model Scientist Jeremy G. Frey

8. Experiment Analysis Computing Storage Storage Experiment Analysis Computing Storage Computing The Future The Grid Model - Information Utilities MIDLEWARE Scientist Jeremy G. Frey

9. Access Grid • Full multi-site video conferencing over the IP network • Many sites now in the UK all running the same system • System originated in the USA so also sites there. Jeremy G. Frey

10. Access Grid Access Grid nodes Jeremy G. Frey

11. The Grid • Grid is needed because • Volume of data (real time data, images, video) • Scale of computation (analysis, simulation) • Complexity of process (automation) • Variable demands on computation • Provenance (audit trials, timestamps, process) Jeremy G. Frey

12. IUPAC • RSC • Comb-e-Chem Partners • IT • Innovation • IBM • NCS • CCDC • Bristol • Chemistry • ECS • Chemistry • Pfizer • Combi • Centre • Stats • GSK • AZ • Southampton Jeremy G. Frey

13. AZ CombeChem People & Places GSK Pfizer IBM Jeremy G. Frey

14. People • Chemistry (Southampton & Bristol) • Mike Hursthouse, Chris Frampton, Jon Essex, Jeremy Frey, Guy Orpen, Stephan Christensen, Thomas Gelbrich, Sam Peppe, Hongchen Fu, Graham Tizard, Suzanna Ward, Lefteris Danos • National Crystallography Service (NCS) • Simon Coles, Mark Light, Ann Bingham • Electronics and Computer Science (Southampton) • Dave De Roure, Luck Moreau, Mike Luck, Hugo Mills, Graham Smith, Simon Miles, Nicky Harding, Gareth Hughes, monica Schraefel, Terry Payne • It-Innovation (Southampton) • Mike Surridge, Ken Meacham, Steve Taylor, Daren Marvin • Statistics (Southampton) • Alan Welsh, Sue Lewis, Ralph Manson, Dave Woods • Rutherford Appleton Laboratory Jeremy G. Frey

15. Design All steps must be Grid Aware Plan Goal Synthesis Dissemination Structure Prediction Properties Modelling Analysis & Correlation I will illustrate the application of e-Science to some of these stages using examples from the Comb-e-Chem Project Jeremy G. Frey

16. Design Salt Selection Descriptors All steps must be Grid Aware Plan Goal Smart Lab Semantic Grid Synthesis Dissemination Combinatorial Chemistry Publication@Source Structure Prediction Crystallography Simulations Properties Modelling Structural Similarities Analysis & Correlation Non-linear optical effects With examples……. Jeremy G. Frey

17. The Comb-e-Chem Project • The exponential world of Combinatorial Synthesis and High throughput analysis meets the exponentially growing power of computing • FundingEPSRC, IBM, GSK, AZ, Southampton Jeremy G. Frey

18. The Comb-e- Chem Vision Structure + Properties Knowledge + Prediction Structures DB Properties DB Automation & Remote interaction Co-Laboratory Interaction between users & “Dark Labs” Simulation and calculation Jeremy G. Frey

19. Properties Models Design Structures Experiment Automation Analysis Jeremy G. Frey

20. Experiments Information & Knowledge Design Synthesis Measurement Analysis Databases Agents All about Automation Jeremy G. Frey

21. Goal Knowledge Smart Laboratory Literature Report Plan & COSHH Information Integration Digital Model Analysis Synthesis Jeremy G. Frey

22. Goal Knowledge not just one laboratory but many co-laboratoriesworking together Literature Report Plan & COSHH Information Integration Digital Model Analysis Synthesis Smart Laboratory Jeremy G. Frey

23. Making best use of the Plan COSHH Jeremy G. Frey

24. Smart Lab http://smarttea.org Jeremy G. Frey

25. Smart Help http://smarttea.org Jeremy G. Frey

26. Laboratory Context COSHH Plan Record Annotation Guide Digital Context Experimenters Jeremy G. Frey

27. Chemistry Starts in the Lab URI URI URI Lab Lab Lab URI URI Database Publication URI NCS Structure Raw data URI URI Jeremy G. Frey

28. Semantic Grid Project • Inference based on the semantics • Importance of Ontology • But problem of contradictions even within a domain • This is not an avoidable issue Jeremy G. Frey

29. But need more general descriptions for services RDF – resource description framework DAML-S (for describing services) XML Interface Simulation program Gaussian ab initio program XML wrapper XML wrapper Personal Agent Jeremy G. Frey

30. Databases • Database will become the key method of handling all data • Metadata must be generated at inception and added as data traverses the workflow • Version control, audit and backup handled at the database level. Jeremy G. Frey

31. Talk • The UK e-Science Programme • The Comb-e-Chem Project • “Smart Lab” • NCS Grid Service • Structure Analysis Services • Dissemination & Publication Jeremy G. Frey

32. Users Users Users Experiment Experiment Expert Centralised remote equipment, multiple users, few experts Data & control links Access Grid links Remote (Dark) Laboratory • Model for National crystallographic Service NCS Jeremy G. Frey

33. Expert is the central resource in short supply Users Users Users Experiment Experiment Experiment Expert Local link Manufacturer Support Service Access grid & control links “External” link Jeremy G. Frey • Model for Combinatorial Raman Project

34. Smart Labs NCS Archive Synthesis Raw images CCDC Sample Processed diffraction pattern Validation Structure Database CIF metadata Journal Automated structure determination Jeremy G. Frey

35. Archiving of Data • RAW DATA: • Automatic archiving and retrieval with Atlas Datastore (RAL) • Development of schema for retrieval of crystallographic metadata from relational databases (ISIS Data analysis group) • Storage Resource Broker (SRB): Uniform access interface to different types of storage devices RESULTS DATA: • Automatic deposition of CIF data with CCDC GRID-enabled pre-deposition database Jeremy G. Frey

36. Data Trail • Drill down through the analysis path • Look at increasingly raw data • Often large expansion in quantity and variety at each stage Jeremy G. Frey

37. Publication@Source • Must be able to track back to the original data • Primary reason is to allow new analysis in the future by other researchers. • In a university environment this may be viewed as a public responsibility in business environment ensuring maximum value from investment. • Does have implications for provenance and even fraud! Jeremy G. Frey

38. Database Journal Journal Paper Laboratory Data Materials Multimedia Journals: Publication @ source “Full” record Jeremy G. Frey

39. Publication Chain Bibliography Student Journal Professional Body Archive Institution Laboratory Jeremy G. Frey

40. e-Bank Project • Link comb-e-chem and other semantic grid science projects to the e-print system at Southampton • Provide dissemination and provenance Jeremy G. Frey

41. Changing the way we work E-Lab: E-Lab: E-Lab: X-Ray Combinatorial Properties Samples Samples Crystallography Synthesis Measurement Laboratory Laboratory Laboratory Processes Processes Processes Quantum Structures Properties Mechanical Properties DB DB Analysis Data Mining, Prediction Design of QSAR, etc Experiment Data Provenance Data Streaming Authorship/ Visualisation Submission Agent Assistant Jeremy G. Frey