Symposium: Recent Progress in Chemical Structure Representation

July 14, 2010

I'd like to invite everyone who will be in Boston for the Fall 2010 ACS Meeting to a symposium on recent progress in chemical structure representation that I'm organizing. The lineup features a mix of academic and industrial scientists, with topics ranging from graphics to file formats/line notations to bioinformatics integration.

The symposium takes place on Wednesday August 25, 2010 at the Boston Convention Center:

AM Session

  • 9:00 AM Introductory Remarks Yours Truly
  • 9:05 AM Chemical structure representation in the DuPont Chemical Information Management Solutions database: Challenges posed by complex materials in a diversified science company Mark A. Andrews, DuPont
  • 9:35 AM From deposition to application: Technologies for storing and exploiting crystal structure data Colin R. Groom, Cambridge Crystallographic Data Centre
  • 10:05 AM Recent IUPAC recommendations for chemical structure representation: An overview Jonathan Brecher, CambridgeSoft Corporation
  • 10:35 AM Intermission
  • 10:50 AM Orbital development kit Egon Willighagen, Uppsala University
  • 11:20 AM Line notations as unique identifiers Krisztina Boda, OpenEye Scientific Software

PM Session

  • 2:00 PM Status of the InChI and InChIKey algorithms Stephen Heller, NIST
  • 2:30 PM Self-contained sequence representation (SCSR): Bridging the gap between bioinformatics and cheminformatics Keith T. Taylor, Symyx Technologies Inc
  • 3:00 PM Intermission
  • 3:15 PM Representation of Markush structures: From molecules toward patents Szabolcs Csepregi, ChemAxon Ltd
  • 3:45 PM CSRML: A new markup language definition for chemical substructure representation Christof H. Schwab, Molecular Networks GmbH