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Books and Theses
- 2011
[b1]Georg Hinselmann:
Data Mining on Chemical Graphs Using Kernel Algorithms. Eberhard Karls University of Tübingen, 2011, ISBN 978-3-8439-0012-6, pp. 1-171
Journal Articles
- 2011
- [j12]Georg Hinselmann, Lars Rosenbaum, Andreas Jahn
, Nikolas Fechner, Andreas Zell:
jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints. J. Cheminformatics 3: 3 (2011) - [j11]Lars Rosenbaum, Georg Hinselmann, Andreas Jahn, Andreas Zell:
Interpreting linear support vector machine models with heat map molecule coloring. J. Cheminformatics 3: 11 (2011) - [j10]Andreas Jahn, Lars Rosenbaum, Georg Hinselmann, Andreas Zell:
4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening. J. Cheminformatics 3: 23 (2011) - [j9]Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, Claude Ostermann, Andreas Zell:
Large-Scale Learning of Structure-Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics. J. Chem. Inf. Model. 51(2): 203-213 (2011) - [j8]Verena Schattel, Georg Hinselmann, Andreas Jahn, Andreas Zell, Stefan Laufer:
Modeling and Benchmark Data Set for the Inhibition of c-Jun N-terminal Kinase-3. J. Chem. Inf. Model. 51(3): 670-679 (2011) - 2010
- [j7]Georg Hinselmann, Nikolas Fechner, Andreas Jahn, Matthias Eckert, Andreas Zell:
Graph kernels for chemical compounds using topological and three-dimensional local atom pair environments. Neurocomputing 74(1-3): 219-229 (2010) - [j6]Nikolas Fechner, Andreas Jahn, Georg Hinselmann, Andreas Zell:
Estimation of the applicability domain of kernel-based machine learning models for virtual screening. J. Cheminformatics 2: 2 (2010) - [j5]Georg Hinselmann, Nikolas Fechner, Andreas Jahn, Andreas Zell:
Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets. J. Cheminformatics 2(S-1): 36 (2010) - [j4]Nikolas Fechner, Georg Hinselmann, Andreas Jahn, Andreas Zell:
Kernel-based estimation of the applicability domain of QSAR models. J. Cheminformatics 2(S-1): 38 (2010) - [j3]Andreas Jahn, Hannes Planatscher, Georg Hinselmann, Nikolas Fechner, Andreas Zell:
Automatic pharmacophore model generation using weighted substructure assignments. J. Cheminformatics 2(S-1): 42 (2010) - 2009
- [j2]Andreas Jahn, Georg Hinselmann, Nikolas Fechner, Andreas Zell:
Optimal assignment methods for ligand-based virtual screening. J. Cheminformatics 1: 14 (2009) - [j1]Nikolas Fechner, Andreas Jahn, Georg Hinselmann, Andreas Zell:
Atomic Local Neighborhood Flexibility Incorporation into a Structured Similarity Measure for QSAR. J. Chem. Inf. Model. 49(3): 549-560 (2009)
Conference and Workshop Papers
- 2011
- [c3]Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Andreas Zell:
Fast Data Mining with Sparse Chemical Graph Fingerprints by Estimating the Probability of Unique Patterns. ESANN 2011 - [c2]Georg Hinselmann, Andreas Jahn, Nikolas Fechner, Lars Rosenbaum, Andreas Zell:
Approximation of Graph Kernel Similarities for Chemical Graphs by Kernel Principal Component Analysis. EvoBio 2011: 123-134 - 2009
- [c1]Georg Hinselmann, Andreas Jahn, Nikolas Fechner, Andreas Zell:
Chronic Rat Toxicity Prediction of Chemical Compounds Using Kernel Machines. EvoBIO 2009: 25-36
Coauthor Index
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