CCL: W:Applications of Web-based Services in Drug Discovery

 Sent to CCL by: "Barry  Hardy" <barry.hardy-,>
 In our eCheminfo Community of Practice meetings this Autumn we are bringing
 together top researchers from industry, academia and research institutes
 including Merck, Johnson & Johnson, NCBI, NIH, EBI, SIB etc. in meetings in
 Philadelphia, US and Basel, Switzerland to present and discuss latest
 developments in Web services of relevance to drug discovery.
 Aligned with knowledge management principles a significant amount of meeting
 time will be reserved for question and discussion time for all participants in
 these meetings.  Additional views, poster presentations, semantic web and web
 services demonstrations are particularly welcome.  We hope that these
 discussions will lead to new initiatives and indeed further ongoing discussion
 and conversations in this key area of knowledge transfer and flow to enable
 improved knowledge integration, productivity and innovation in life science and
 drug discovery.
 I hope you can join us in Philadelphia or Basel, or if that is not possible,
 please signup and join us virtually through the eCheminfo web site.  Please also
 feel free to email or call me here to discuss any interests or proposals you
 have for this program activity.
 best regards
 Barry Hardy
 eCheminfo Community of Practice Manager
 Douglas Connect, Switzerland
 +41 61 851 0170 (office)
 Applications of Web-based Services in Drug Discovery...more information on:
 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
 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
 todays 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
 A goal for this program 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?
 The following meeting sessions are planned:
 eCheminfo InterAction Meeting Session, Philadelphia, 11 October 2005
 Applications of Web-based Services in Drug Discovery
 chaired by Marc Nicklaus, (National Institutes of Health)
 Presenters & Discussion Leaders:
 A Web-based Chemoinformatics System for Drug Discovery, Brett Tounge (Johnson
 & Johnson)
 Web enabling technology for the design, enumeration, optimization and tracking
 of compound libraries, Brad Feuston (Merck)
 ZINC web services - providing 3D structures of purchasable compounds for virtual
 screening to humans and machines, John Irwin (UCSF)
 Pubchem, Steve Bryant (NCBI)
 Search-and-query Information System for the Study and Discovery of Novel Agents
 in the Treatment of Cancer, David Covell (NCI)
 eCheminfo InterAction Meeting Session, Basel, Switzerland, 10 November 2005
 Applications of Web-based Services in Drug Discovery
 chaired by Kim Henrick (European Bioinformatics Institute)
 Presenters & Discussion Leaders:
 Investigating chemical trends in the context of ligand-protein complexes by
 using on-line data analysis directly on the web, Dimitris Dimitropoulos
 (European Bioinformatics Institute)
 The Representation of Chemical Structures and its Application to Property
 Prediction, Johann Gasteiger (Universitaet Erlangen-Nuernberg)
 Open Archives as a Route for the Capture, Dissemination and Access to Chemical
 Information, Simon Coles (University of Southampton)
 Identification of biological units in protein crystals, Eugene Krissinel
 (European Bioinformatics Institute)
 SWISS-MODEL Server and Repository: Web based resources for comparative protein
 structure modeling and their application in drug discovery, Torsten Schwede
 (University of Basel)
 All registrants for the eCheminfo InterAction meetings and the above Web
 Services sessions are eligible to submit a Conference Poster. Attendees may view
 and discuss the Posters and leave messages for the authors on the Web site.
 Electronic poster session and software demonstrations will additionally be
 scheduled to take place on a wireless network at the US and European InterAction
 Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact
 Information should be submitted for consideration to echeminfo at Conference Posters can be presented as HTML, pdf, Powerpoint
 or Word documents and can include live demonstrations on the Web.
 Barry Hardy, PhD
 barry.hardy at
 Douglas Connect, Switzerland
 +41 61 851 0170 (office)