Monday, August 17, 2009

My first talk at ACS09 fall meeting on Crowdsourcing Solubility and ONS

Yesterday (August 16, 2009) I gave my first talk at the ACS meeting in Washington. It was part of an outstanding session on Chemical Text Mining and Public Molecular Databases, organized by Antony Williams and Alex Tropsha.
9:00 AM 1 U.S. EPA computational toxicology programs: Central role of chemical-annotation efforts and molecular databases
Ann M. Richard, Maritja A. Wolf, ClarLynda R. Williams-Devane, Richard Judson
9:25 AM 2 Linking public and commercial chemical data: ChemSpider and SureChem
Nicko Goncharoff
9:50 AM 3 Building an integrated system for chemistry markup and online publishing integrated to online chemistry resources
A J Williams
10:30 AM 4 Turning mining inside out
Colin R Batchelor
10:55 AM 5 Chemreader: A tool for extracting chemical structure information from digital raster images
Jungkap Park, Kazu Saitou, Kerby Shedden, Gus R. Rosania
11:20 AM 6 Exploiting a hidden treasure: Automated chemical entity recognition in Chemisches Zentralblatt
Valentina Eigner-Pitto, Heinz Saller, Peter Loew
1:30 PM 12 Online chemical modeling environment: database
Sergii Novotarskyi, Iurii Sushko, Robert K├Ârner, Anil Kumar Pandey, Igor V. Tetko
1:55 PM 13 Public molecular databases: How can their value be increased by generation of additional data in silico?
Vladimir V. Poroikov, Dmitry Filimonov, Marc C. Nicklaus
2:20 PM 14 Chemical space management of large libraries for new active small molecules selection for prostate cancer treatment
Andrew V. Scorenko, Andrei A. Gakh, Andrey V. Sosnov, Mikhail Yu. Krasavin
2:45 PM 15 Crowdsourcing nonaqueous solubility and synthesis using Open Notebook Science
Jean-Claude Bradley, Khalid Mirza, Rajarshi Guha, Andrew Lang, A. Williams
3:25 PM 16 ChemXSeer: A cyberinfrastructure for environmental chemical kinetics
Karl T. Mueller, William J. Brouwer, C. Lee Giles, Prasenjit Mitra, Carl Lagoze
4:15 PM 18 Reliable reactions and stable structures
Jonathan M Goodman
Many of the presentations highlighted the use of ChemSpider or full collaborations (such as the integration with SureChem patent data). The acquisition of ChemSpider by RSC was repeatedly discussed and this seems to have accelerated such collaborative projects. Colin Batchelor from the RSC provided a great talk on their approach of using ontologies to better leverage the power of chemistry publications. [The presentations were judged and Colin won first prize - I won second, which was pretty cool :) and won me a ticket to the CINF lunch on Tuesday]

I also got to meet Gus Rosania in person for the first time. We had met via the blogsphere a while back over our interests in malaria and Open Notebook Science. Gus was there to share his results from ChemReader, a software package he developed to automatically read chemical structures from images.

I started my presentation by detailing the recent events surrounding the report of the oxidation of secondary alcohols using NaH. The timing of this was perfect because it really showed how useful it can be to immediately share the full data of experiments. This is the type of thing that would have been extremely helpful during the initial reports of Cold Fusion but the tools for sharing in such a detailed way were just not available. Carmen Drahl just wrote an article about this for the August 17, 2009 issue of Chemical & Engineering News (subscriber access).

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