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e-Science 2008 4th IEEE International Conference on e-Science

Workshops & Special Sessions

eScience for cheminformatics and drug discovery


  • David Wild, Indiana University, USA
  • Rajarshi Guha, Indiana University, USA
  • Marlon Pierce, Indiana University, USA


This workshop will cover a variery of aspects of the emerging application of eScience and grid computing in chemistry, cheminformatics and computer-aided drug discovery. We will request papers that address one or more of the following areas:

  • Computation on extremely large chemical datasets (>10m chemical structures)
  • Distributed data mining of large chemical and biological datasets
  • Grand challenges in cheminformatics
  • High impact opportunities for cheminformatics and eScience
  • Cloud computing infrastructure requirements for cheminformatics
  • Chemistry-aware search engines and journal article processing tools
  • Natural Language Processing and Semantic Web applications

Date and Time

Friday, December 12, 9:30–11:30 a.m.


9:30–10 a.m.
An Automatic Drug Discovery Workflow Generation Tool using Semantic Web Technologies
Xiao Dong, David Wild
10–10:30 a.m.
SQMD: Architecture for Scalable, Distributed Database System built on Virtual Private Servers
Kangseok Kim, Rajarshi Guha, Marlon Pierce
10:30–11 a.m.
DrugScreener-G: Towards an Integrated Environment for Grid-based Large-scale Virgual Screening & Drug Discovery
Jincheol Kim, Nhan Nguyen Dang, Sehoon Lee, Soonwook Hwang, Vincent Breton
11a.m.–11:30 a.m.
Open Drug Discovery in Malaria Research
Jean-Claude Bradley, Rajarshi Guha, Philip Rosenthal, Khalid Mirza, Jiri Gut

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