MolMap - Visualizing Molecule Libraries as Topographic Maps

Martin Gronemann, Michael Jünger, Nils Kriege, Petra Mutzel

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 cheminformatics — 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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Paper Citation


in Harvard Style

Gronemann M., Jünger M., Kriege N. and Mutzel P. (2013). MolMap - Visualizing Molecule Libraries as Topographic Maps . In Proceedings of the International Conference on Computer Graphics Theory and Applications and International Conference on Information Visualization Theory and Applications - Volume 1: IVAPP, (VISIGRAPP 2013) ISBN 978-989-8565-46-4, pages 515-524. DOI: 10.5220/0004267205150524


in Bibtex Style

@conference{ivapp13,
author={Martin Gronemann and Michael Jünger and Nils Kriege and Petra Mutzel},
title={MolMap - Visualizing Molecule Libraries as Topographic Maps},
booktitle={Proceedings of the International Conference on Computer Graphics Theory and Applications and International Conference on Information Visualization Theory and Applications - Volume 1: IVAPP, (VISIGRAPP 2013)},
year={2013},
pages={515-524},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0004267205150524},
isbn={978-989-8565-46-4},
}


in EndNote Style

TY - CONF
JO - Proceedings of the International Conference on Computer Graphics Theory and Applications and International Conference on Information Visualization Theory and Applications - Volume 1: IVAPP, (VISIGRAPP 2013)
TI - MolMap - Visualizing Molecule Libraries as Topographic Maps
SN - 978-989-8565-46-4
AU - Gronemann M.
AU - Jünger M.
AU - Kriege N.
AU - Mutzel P.
PY - 2013
SP - 515
EP - 524
DO - 10.5220/0004267205150524