Universität zu Köln

Gronemann, Martin ORCID: 0000-0003-2565-090X, Jünger, Michael, Mutzel, Petra ORCID: 0000-0001-7621-971X and Kriege, Nils (2013). MolMap - Visualizing Molecule Libraries as Topographic Maps. 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, pp. 515-524. SciTePress.

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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.

Item Type:	Book Section, Proceedings Item or annotation in a legal commentary
Creators:	Creators Email ORCID ORCID Put Code Gronemann, Martin UNSPECIFIED orcid.org/0000-0003-2565-090X UNSPECIFIED Jünger, Michael UNSPECIFIED UNSPECIFIED UNSPECIFIED Mutzel, Petra UNSPECIFIED orcid.org/0000-0001-7621-971X UNSPECIFIED Kriege, Nils UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-550343
Title of Book:	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
Page Range:	pp. 515-524
Date:	2013
Publisher:	SciTePress
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Mathematics and Computer Science > Institute of Computer Science
Subjects:	Data processing Computer science
Refereed:	No
URI:	http://kups.ub.uni-koeln.de/id/eprint/55034