http://www.dagstuhl.de/14452

November 2 – 7 , 2014, Dagstuhl Seminar 14452

Algorithmic Cheminformatics

Organizers

Wolfgang Banzhaf (Memorial University of Newfoundland, CA)
Christoph Flamm (Universität Wien, AT)
Daniel Merkle (University of Southern Denmark – Odense, DK)
Peter F. Stadler (Universität Leipzig, DE)

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Documents

Dagstuhl Report, Volume 4, Issue 11 Dagstuhl Report
Aims & Scope
List of Participants
Shared Documents

Summary

Dagstuhl Seminar 14452 "Algorithmic Cheminformatics" was organized to intensify the interactions between chemistry and computer science. While the thriving field of bioinformatics/computational biology is a success story of a lively and extensive inter- and trans-disciplinary collaboration between life sciences and computer science, this is much less so in cheminformatics. After a quick raise of a plethora of computational approaches for chemical problems in the 1960--1970s, the field mainly settled down on machine learning approaches in the late 1990s. Over last two decades, computer science plays a comparably marginal role in chemistry research and education.

This is a puzzling state of affairs as chemistry, and in particular the emerging field of systems chemistry, has to offer a wide range of non-trivial computational problems that are very different from those in the well-established areas of quantum chemistry, molecular dynamics, or physical chemistry, for which physics-style models and numeric mathematics have been established as the methods of choice. In particular, complex chemical networks capable of algorithmic self-assembly under far-from-equilibrium conditions, seem to possess a deep connection to the theory of computation, information recoding and compiler theory. Dagstuhl Seminar 14452 therefore specifically aimed to establish the connection between theoretical computer science, graph theory and related fields of discrete mathematics, and complexity theory on the one hand and chemistry on the other hand. Several key areas where covered by one or more presentation and extensive discussions among the participants. Topic ranged from formalizing chemical transformations, autocatalytic molecular systems, and the design of chemical experiments, via model checking and key graph algorithm, to chemical information technology and models for the origin of life. Dagstuhl Seminar 14452 successfully brought together wet-lab chemists with theoretical computer scientists and researchers with a focus on bioinformatics and initiated an, as we feel, very fruitful frist step towards cross-boundary research.

License
  Creative Commons BY 3.0 Unported license
  Wolfgang Banzhaf, Christoph Flamm, Daniel Merkle, and Peter F. Stadler

Related Dagstuhl Seminar

Classification

  • Data Structures / Algorithms / Complexity
  • Modelling / Simulation
  • Networks

Keywords

  • Graph Transformation Systems
  • Graph and Hypergraph Invariants
  • Graph Comparison
  • Network Flows
  • Hypergraphs
  • Formal Languages
  • Algebraic Chemistry

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.

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