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[1]
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Lars Rosenbaum, Andreas Jahn, and Andreas Zell.
Optimizing the edge weights in optimal assignment methods for virtual
screening with particle swarm optimization.
In Mario Giacobini, Leonardo Vanneschi, and William Bush, editors,
Evolutionary Computation, Machine Learning and Data Mining in
Bioinformatics, volume 7246 of Lecture Notes in Computer Science,
pages 26-37. Springer Berlin / Heidelberg, 2012.
[ link ]
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[2]
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K. Wörmann, M. Lucio, S. Forcisi, S.S. Heinzmann, E. Kenar, H. Franken,
L. Rosenbaum, P. Schmitt-Kopplin, O. Kohlbacher, A. Zell, H.-U. Häring,
and R. Lehmann.
Metabolomics in der Diabetesforschung.
Der Diabetologe, pages 1-5, 2012.
10.1007/s11428-011-0778-9.
[ link ]
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[3]
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Georg Hinselmann, Andreas Jahn, Nikolas Fechner, Lars Rosenbaum, and Andreas
Zell.
Approximation of graph kernel similarities for chemical graphs by
kernel principal component analysis.
In LNCS 6623 (EvoBio 2011), Evolutionary Computation, Machine
Learning and Data Mining in Bioinformatics: 9th European Conference, pages
123-134. Springer, 2011.
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[4]
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Georg Hinselmann, Andreas Jahn, Lars Rosenbaum, and Andreas Zell.
Fast data mining with sparse chemical graph fingerprints by
estimating the probability of unique patterns.
In Michel Verleysen, editor, Proceedings of 19th European
Symposium on Artificial Neural Networks (ESANN 2011), pages 417-422,
Bruges, Belgium, 2011.
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[5]
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Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, Claude
Ostermann, and Andreas Zell.
Large-scale learning of structure-activity relationships using a
linear support vector machine and problem-specific metrics.
Journal of Chemical Information and Modeling, 52:203-213,
2011.
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[6]
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Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, and Andreas
Zell.
jcompoundmapper: An open source java library and command-line tool
for chemical fingerprints.
Journal of Cheminformatics, 3(3), 2011.
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[7]
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Andreas Jahn, Georg Hinselmann, Lars Rosenbaum, Nikolas Fechner, and Andreas
Zell.
Boltzmann-enhanced flexible atom-pair kernel with dynamic dimension
reduction.
Molecular Informatics, 30(4):307-315, 2011.
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[8]
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Andreas Jahn, Lars Rosenbaum, Georg Hinselmann, and Andreas Zell.
4D Flexible Atom-Pairs: An efficient probabilistic conformational
space comparison for ligand-based virtual screening.
Journal of Cheminformatics, 3(23), 2011.
accepted.
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[9]
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Lars Rosenbaum, Georg Hinselmann, Andreas Jahn, and Andreas Zell.
Interpreting linear support vector machine models with heat map atom
and bond coloring.
Journal of Cheminformatics, 3(11), 2011.
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[10]
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Nikolas Fechner, Georg Hinselmann, Andreas Jahn, Lars Rosenbaum, and Andreas
Zell.
A Free-Wilson-like approach to analyze QSAR models based on
graph decomposition kernels.
Molecular Informatics, 29:491-497, 2010.
[ DOI |
link ]
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