Chemical Structure Representation: What Would Dalton Do Now?

22 June 2017 10:00-16:30, Liverpool, United Kingdom


Structure representation, including the electronic storage of structures and reactions to enable effective information searching, retrieval and display, has become more challenging as the number, diversity and complexity of structures which can be elucidated has increased over time.  This meeting will explore current and future challenges and possible solutions to overcome them. In addition, subject matter experts will anticipate how developments in these areas will bring opportunities and benefits to research and innovation in the future.

Use of structure representation standards and metadata to exploit new opportunities and examine how chemists and data scientists can work together to ensure capture of information from the outset, e.g. when structures are first published in the literature or proprietary databases, will also be examined. 

Presentations will be grouped into the following sessions:

  • Challenging structures and the limits of molecular representation, e.g. extended structures, disordered structures, nano and meta materials, biologicals and polymers

  • Association of data and metadata with structures and reactions

  • Future opportunities for searching, managing and displaying chemical structure information and associated data 

Tours of the new Central Teaching Hub at the University of Liverpool will also be available.

A local attraction of interest to chemists, which attendees may wish to visit while in the Liverpool area, is the Catalyst Science and Discovery Centre in Widnes, Cheshire, which is a half-hour drive or train ride from Liverpool.
Who should attend?

  • Research students (bursaries available) who use chemical structures

  • Cheminformaticians

  • Researchers working at the chemical/biology interface

  • Chemical information and data managers in industry and academia

  • Those working with complex structural information

  • Providers of chemical data and information management software

  • Chemical information publishers 

The meeting is being organised by the RSC's Chemical Information and Computer Applications Group (CICAG). Several student and early-career bursaries are available from CICAG and the Chemical Structure Association Trust to enable attendance at this meeting. Bursaries will cover meeting registration costs and reasonable travel expenses from within the UK. For further information, please contact Gillian Bell, Events Manager.

There will be the opportunity to display non-commercial, scientific posters at the meeting and abstracts should be submitted to the Events Manager by 22 May 2017.

University of Liverpool

University of Liverpool, Central Teaching Hub, Liverpool, L69 7BX, United Kingdom

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