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| Web-based Services in Drug Discovery |
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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 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?
eCheminfo InterAction Meeting Session, Philadelphia, 11 October 2005 (proceedings available through website) Applications of Web-based Services in Drug Discovery chaired by Marc Nicklaus, (National Institutes of Health) eCheminfo 2005 InterAction Meeting, 11-12 October 2005, Philadelphia, USA
Presenters & Discussion Leaders:
A Web-based Chemoinformatics System for Drug Discovery, Brett Tounge (Johnson & Johnson Pharmaceutical Research & Development, LLC)
Web enabling technology for the design, enumeration, optimization and tracking of compound libraries, Brad Feuston (Merck)
Web-Based Services of the National Cancer Institute’s CADD Group, Marc Nicklaus (NIH)
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)
High-performance Applications Based on Web Services: It's Not an Oxymoron. The Use of Web Services in the ABCD Drug Discovery Platform, Dmitrii Rassokhin (Johnson & Johnson Pharmaceutical Research & Development, LLC)
eCheminfo InterAction Meeting Session, Basel, 10 November 2005 (proceedings available through website) Applications of Web-based Services in Drug Discovery chaired by Kim Henrick (European Bioinformatics Institute) eCheminfo 2005 InterAction Meeting, 9-10 November 2005, Basel, Switzerland
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 and members are eligible to submit a Poster. Attendees may view and discuss the Posters and leave messages for the authors on the Web site. Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact Information should be submitted for consideration to echeminfo at douglasconnect.com Posters can be presented as HTML, pdf, Powerpoint or Word documents and can include life demonstrations on the Web.
Web-based conference session, June 2005 (Proceedings available through website.)
Applications of Web-based Services in Drug Discovery, chaired by Kirill Degtyarenko (EBI)
Invited seminars presented and discussed: Upstream analysis of gene expression data: Reasoning microarray experiments, Alexander Kel (BIOBASE GmbH)
A Web Interface to Neural Network Prediction of 1H NMR Chemical Shifts, Joao Aires de Sousa (Universidade Nova de Lisboa)
Molecular similarity searching via a freely accessible web interface using the MOLPRINT 2D approach, Andreas Bender (Cambridge University)
Computer-aided prediction of biological activity spectra as a way to creating new effective and safe medicines, Vladimir Poroikov (Institute of Biomedical Chemistry of Rus. Acad. Med. Sci.)
MSDmotif: A Database Search and Retrieval System for the Analysis and Viewing of Protein Structure Motifs, Adel Golovin (EBI)
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