MolMap - Visualizing Molecule Libraries as Topographic Maps

Gronemann, Martin and Jünger, Michael and Mutzel, Petra and Kriege, Nils (2013) MolMap - Visualizing Molecule Libraries as Topographic Maps.
Published In: GRAPP & IVAPP 2013 : proceedings of the International Conference on Computer Graphics Theory and Applications and International Conference on Information Visualization Theory and Applications ; Barcelona, Spain, 21 - 24 February, 2013 SciTePress 2013, pp. 515-524.

Abstract

We present a new application for graph drawing and visualization in the context of drug discovery. Combining the scaffold-based cluster hierarchy with molecular similarity graphs — both standard concepts in cheminfor- matics — allows one to get new insights for analyzing large molecule libraries. The derived clustered graphs represent different aspects of structural similarity. We suggest visualizing them as topographic maps. Since the cluster hierarchy does not reflect the underlying graph structure as in (Gronemann and Jünger, 2012), we suggest a new partitioning algorithm that takes the edges of the graph into account. Experiments show that the new algorithm leads to significant improvements in terms of the edge lengths in the obtained drawings.


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Item Type: Proceedings article
Citations: No citation data.
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Subjects:
  • 68-XX Computer science

  • Divisions: Institute of Computer Science > Computer Science Department - Prof. Dr. Juenger
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    Deposit Information:
    ZAIK Number: UNSPECIFIED
    Depositing User: Martin Gronemann
    Date Deposited: 04 Dec 2012 13:29
    Last Modified: 09 Apr 2014 14:37
    URI: http://e-archive.informatik.uni-koeln.de/id/eprint/688