Pharmaceutical research is under challenge to improve the choice, quality and safety of lead candidates. There is a clear need for an open discussion and an awareness of the requirements for a much more complex knowledge management and knowledge transfer between academic, government and commercial interests. The semantic web has the potential to make significant contributions to the drug discovery of the future but is at this time at an early development stage and there are only a few public tools for the data mining and sharing of chemical information.
Just a few years ago, the only imaginable way of doing in silico drug design - or, indeed, any cheminformatics research - was to use in-house and commercial software and databases. New developments in Web services however are offering today’s researchers additional resources. Although cheminformatics admittedly lags far behind bioinformatics (where an enormous wealth of data and software is literally a click away), we are beginning to see some chemical resources in open access.
A goal for this session on "Web-based Services in Drug Design" is to present some of the possibilities of web-based tools and data and to lead into discussions on how can web services work for both the academic world and industry, while maintaining commercial, ip and security concerns? What potential impact could they have on discovery productivity? What are the best sustainable business models that can be applied to such services? How significant are the benefits of increased upstream and downstream knowledge flow due to services based on ontology frameworks? What are the key current hindrances to be overcome for the integration of web services into drug discovery in the chemical information area?
Applications of Web-based Services in Drug Discovery
US session chaired by Marc Nicklaus, (National Institutes of Health)
eCheminfo InterAction Meeting Session, Philadelphia, 11 October 2005
Presenters & Discussion Leaders:
Brett Tounge (Johnson & Johnson)
Brad Feuston (Merck)
Marc Nicklaus (National Institutes of Health)
John Irwin (UCSF)
Steve Bryant (NCBI)
David Covell (NCI)
European session chaired by Kim Henrick (European Bioinformatics Institute)
eCheminfo InterAction Meeting Session, Basel, 10 November 2005
Presenters & Discussion Leaders:
Dimitris Dimitropoulos, European Bioinformatics Institute
Johann Gasteiger, Universitaet Erlangen-Nuernberg
Simon Coles, University of Southampton
Eugene Krissinel, European Bioinformatics Institute
Torsten Schwede, University of Basel
Come join us in Philadelphia or Basel for what promises to be intriguing scientific discussions on the ways forward in Web services leading to actions for the benefit of drug discovery researchers!
Barry Hardy
eCheminfo Community of Practice Manager
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