http://www.dagstuhl.de/13212

May 19 – 24 , 2013, Dagstuhl Seminar 13212

Computational Methods Aiding Early-Stage Drug Design

Organizers

Andreas Bender (University of Cambridge, GB)
Hinrich Göhlmann (Janssen Pharmaceutica – Beerse, BE)
Sepp Hochreiter (Universität Linz, AT)
Ziv Shkedy (Hasselt University – Diepenbeek, BE)

For support, please contact

Dagstuhl Service Team

Documents

Dagstuhl Report, Volume 3, Issue 5 Dagstuhl Report
Aims & Scope
List of Participants
Shared Documents
Dagstuhl Seminar Schedule [pdf]

Summary

Besides discussing scientific findings enabled by computational approaches, the seminar successfully stimulated discussions between scientists from different disciplines and provided an exceptional opportunity to create mutual understanding of the various challenges and opportunities. It created understanding for technical terms and concepts and served as a catalyst to explore new ideas.

As a concrete example, it challenged the feasibility of utilizing chemical structure information for identifying correlations with biological data. Rather than attempting to define a most suitable way of translating chemical structure information into computer understandable form (e.g., via fingerprinting algorithms such as ECFP), the notion of utilizing functional readouts such as gene expression profiles was favored for prioritizing candidate drugs that demonstrate a favorable balance of desired and undesired compound effects.

License
  Creative Commons BY 3.0 Unported license
  Andreas Bender, Hinrich Göhlmann, Sepp Hochreiter, and Ziv Shkedy

Classification

  • Bioinformatics

Keywords

  • Bioinformatics
  • Chemoinformatics
  • Machine learning
  • Statistics
  • Interdisciplinary applications

Book exhibition

Books from the participants of the current Seminar 

Book exhibition in the library, ground floor, during the seminar week.

Documentation

In the series Dagstuhl Reports each Dagstuhl Seminar and Dagstuhl Perspectives Workshop is documented. The seminar organizers, in cooperation with the collector, prepare a report that includes contributions from the participants' talks together with a summary of the seminar.

 

Download overview leaflet (PDF).

Publications

Furthermore, a comprehensive peer-reviewed collection of research papers can be published in the series Dagstuhl Follow-Ups.

Dagstuhl's Impact

Please inform us when a publication was published as a result from your seminar. These publications are listed in the category Dagstuhl's Impact and are presented on a special shelf on the ground floor of the library.

NSF young researcher support