RSC-CICAG Meeting – “From Big Data to Chemical Information”

From Big Data to Chemical Information


RSC Chemical Information and Computer Applications Group (CICAG) and Dial-a-Molecule Grand Challenge Network

Wednesday 22nd April 2015, Royal Society of Chemistry at Burlington House, Piccadilly, London W1J 0BA


10.00 Registration and tea/coffee

 The Rise and Impact of Big Data

Session Chair: Dr Helen Cooke, CICAG Committee Chair

10.30 Welcome and Introduction. Dr Helen Cooke, CICAG Committee Chair

10.40 Big data and the Dial-a-Molecule Grand Challenge. Professor Richard Whitby, PI Dial-a-Molecule Grand Challenge Network, University of Southampton

11.00 Big, broad and blighted data. Professor Jeremy G. Frey, Department of Chemistry, University of Southampton

11.20 Digital disruption in the laboratory: joined-up science? Mr John Trigg, Automation and Analytical Management Group, RSC

11.40 Big data chemistry. Professor Jonathan Goodman, Department of Chemistry, University of Cambridge

12.00 Discussion

12.20 Lunch

 Approaches to Managing Big Data and Maximising Opportunities

Session Chair: Professor Richard Whitby, PI Dial-a-Molecule Grand Challenge Network, University of Southampton

13.20 Managing and searching large chemical structure data resources. Dr Mark J Forster, Chemical Indexing Unit Team Leader, Syngenta R&D

13.40 Classification: square pegs and undetermined holes. Dr Julie Wilson, Reader, University of York

14.00 Use of data standards and metadata in information exchange. Rachel Uphill, Early IP and Data Strategy Business Consultant, R&D IT, GlaxoSmithKline

14.20 100 million compounds, 100K protein structures, 2 million reactions, 4 million journal articles, 20 million patents and 15 billion substructures: Is 20TB really big data? Dr Noel O’Boyle, Senior Software Engineer at NextMove Software, Cambridge

14.40 Dealing with the wealth of open source data. Dr John Holliday, Senior Research Manager, Information School, University of Sheffield

15.00 Discussion

15.20 Tea/Coffee

15.40 Keynote: Activities at the Royal Society of Chemistry to gather, extract and analyze big datasets in chemistry. Dr Tony Williams, Vice President of Strategic Development, Royal Society of Chemistry

16.20 Discussion

16.40 Meeting closes

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The CSAT Newsletter, published (usually) 3 times per year, contains a variety of information of interest to the chemical information community. Newsletter items are published by the Chemical Strusture Association Trust.