From owner-chemistry@ccl.net Tue Jul 19 15:39:48 2005 From: "CCL" To: CCL Subject: CCL: W:Applications of Web-based Services in Drug Discovery Message-Id: <-28907-050719153900-8015-eSc6C2yCCSce8pLLLmWjCA-,-server.ccl.net> X-Original-From: "Barry Hardy" Sent to CCL by: "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 http://echeminfo.com/ 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 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 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 access. 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) Posters 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 Meetings. Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact Information should be submitted for consideration to echeminfo at douglasconnect.com 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 tiscalinet.ch Douglas Connect, Switzerland +41 61 851 0170 (office)