University of Tübingen: Dr. Andreas Jahn

Andreas Jahn

11/2008: FIZ CHEMIE Berlin-Preis 2008 for the best diploma thesis.
since 04/2008: Research assistant at the Center of Bioinformatics (ZBIT), University of T�bingen
04/2006 - 03/2008: Student assistant at the Department of Computer Architecture
Oct. 2002 - Mar. 2008: Studies of Computer Science (Bioinformatics) at the University of T�bingen
09/2001 - 05/2000: Military service, German mountain troopers, Kempten
06/2001: Abitur at the Gymnasium am Rosenberg, Oberndorf a.N.

Optimal Assignment Kernels (OAK) for chemical compounds
Conformational space encoding for virtual screening and machine learning (4D FAP)
Molecular flexibility encoding for virtual screening and machine learning
Graph kernel approximations for linear support vector machines

4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening: Andreas Jahn, Lars Rosenbaum, Georg Hinselmann, and Andreas Zell; Journal of Cheminformatics, 2011, 3:23

Boltzmann-enhanced Flexible Atom-Pair Kernel with Dynamic Dimension Reduction: Andreas Jahn, Georg Hinselmann, Lars Rosenbaum, Nikolas Fechner, and Andreas Zell; Molecular Informatics, 2011, 30 (4), pp 307-315

Efficient machine learning on molecular graphs by estimating the probability of unique patterns: Georg Hinselmann, Andreas Jahn, Lars Rosenbaum, and Andreas Zell; In Proceedings of 11th European Symposium on Artificial Neural Networks (ESANN 2011), Bruges, Belgium, 2011, accepted for publication

Approximation of graph kernel similarities for chemical graphs by kernel principal component analysis: Georg Hinselmann, Andreas Jahn, Lars Rosenbaum, Nikolas Fechner, and Andreas Zell; In Evolutionary Computation, Machine Learning and Data Mining in Bioinformatics: 9th European Conference (EvoBio 2011), Springer, 2011, accepted for publication

Interpreting linear support vector machine models with heat map atom and bond coloring: Lars Rosenbaum, Georg Hinselmann, Andreas Jahn, and Andreas Zell; Journal of Cheminformatics, 2011, 3:11

jcompoundmapper: An open source java library and command-line tool for chemical fingerprints: Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, and Andreas Zell; Journal of Cheminformatics, 2011, 3:3

A modeling and benchmark data set for the inhibition of c-jun n-terminal kinase-3: Verena Schattel, Georg Hinselmann, Andreas Jahn, Andreas Zell, and Stefan Laufer; Journal of Chemical Information and Modeling, 2011, accepted for publication

Large-scale learning of structure-activity relationships using a linear support vector machine and problem-specific metrics: Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, Claude Ostermann, and Andreas Zell; Journal of Chemical Information and Modeling, 2011, accepted for publication

A Free-Wilson-like approach to analyze QSAR models based on graph decomposition kernels: Nikolas Fechner, Georg Hinselmann, Andreas Jahn, Lars Rosenbaum, and Andreas Zell; Molecular Informatics, 2010, 29 (6-7), pp 491-497; Abstract, DOI: 10.1002/minf201000053

Probabilistic Modeling of Conformational Space for 3D Machine Learning Approaches: Andreas Jahn, Georg Hinselmann, Nikolas Fechner, Carsten Henneges, and Andreas Zell; Molecular Informatics, 2010, 29 (5), pp 441-455; Abstract, DOI: 10.1002/minf201000036

Graph Kernels for Chemical Compounds Using Topological and Three-Dimensional Local Atom Pair Environments: Georg Hinselmann, Nikolas Fechner, Andreas Jahn, and Andreas Zell; Elsevier Neurocomputing, 2010, 74, pp 219-229; DOI: 10.1016/j.neucom.2010.03.008

Estimation of the applicability doman of kernel-based machine learning models for virtual screening: Nikolas Fechner, Andreas Jahn, Georg Hinselmann, and Andreas Zell; Journal of Cheminformatics, 2010, 2:2; Abstract, PDF, DOI: 10.1186/1758-2946-2-2

Optimal assignment methods for ligand-based virtual screening: Andreas Jahn, Georg Hinselmann, Nikolas Fechner, and Andreas Zell; Journal of Cheminformatics, 2009, 1:14; Abstract, PDF, DOI: 10.1186/1758-2946-1-14

Incorporating molecular flexibility into three-dimensional structural kernels: Andreas Jahn; Chemistry Central Journal, 2009, 3(Suppl 1):O11.; Abstract, DOI: 10.1186/1752-153X-3-S1-O11

Two-step hierarchical assignments on molecular graphs: Andreas Jahn, Nikolas Fechner, Georg Hinselmann, and Andreas Zell; Chemistry Central Journal, 2009, 3(Suppl 1):P13.; Abstract, DOI: 10.1186/1752-153X-3-S1-P13

Assessing the selectivity of serine proteases inhibitors using structural similarity: Nikolas Fechner, Andreas Jahn, Georg Hinselmann, and Andreas Zell; Chemistry Central Journal, 2009, 3(Suppl 1):P10.; Abstract, DOI: 10.1186/1752-153X-3-S1-P10

An extension of the pharmacophore kernel using radial atomtype fingerprints: Georg Hinselmann, Matthias Eckert, Thomas Holder, Andreas Jahn, Nikolas Fechner, and Andreas Zell; Chemistry Central Journal, 2009, 3(Suppl 1):P11.; Abstract, DOI: 10.1186/1752-153X-3-S1-P11

Atomic local neighborhood flexibility incorporation into a structured similarity measure for QSAR: Nikolas Fechner, Andreas Jahn, Georg Hinselmann, and Andreas Zell; in Journal of Chemical Information and Modeling, 2009, 49 (3), pp 549-560; DOI: 10.1021/ci800329r

Chronic Rat Toxicity Prediction of Chemical Compounds using Kernel Machines: Georg Hinselmann, Andreas Jahn, Nikolas Fechner, and Andreas Zell; in Lecture Notes in Computer Science (EvoBIO 2009), 2009, 5483, 25-36

Beyond descriptor vectors: QSAR modelling using structural similarity: Andreas Zell, Georg Hinselmann, Nikolas Fechner, and Andreas Jahn; Chemistry Central Journal, 2008, 2(Suppl 1):S3.; BibTeX, Abstract, DOI: 10.1186/1752-153X-2-S1-S3

Incorporating Molecular Flexibility into three-dimensional Structural Kernels: Jahn, A.; Fechner, N. H.; Hinselmann, G. and Zell, A.; 4. German Conference on Chemoinformatics, 09.-11. November 2008, Goslar [pdf]

Beyond Descriptor Vectors: QSAR Modelling with structural similarity measures: Hinselmann, G.; Fechner, N. H.; Jahn, A. and Zell, A.; 3. German Conference on Chemoinformatics, 11-13. November 2007, Goslar [pdf, ~14MB including a demo movie]

Two-Step Hierarchical Assignments on Molecular Graphs: A. Jahn, N. Fechner, G. Hinselmann, A. Zell
presented on the German Conference on Chemoinformatics 2008

Assessing the Selectivity of Serine Proteases Inhibitors using Structural Similarity: N. Fechner, A. Jahn, G. Hinselmann, A. Zell
presented on the German Conference on Chemoinformatics 2008

Extending Pharmacophore Kernels with Radial Fingerprint Environments: G. Hinselmann, M. Eckert, T. Holder, A. Jahn, N. Fechner, A. Zell
presented on the German Conference on Chemoinformatics 2008

Eberhard-Karls-Universität Tübingen

Wilhelm-Schickard-Institut für Informatik

Lehrstuhl Kognitive Systeme

Sand 1

D - 72076 Tübingen

Germany

Tel: (+49/0) 7071 / 29 77175

Fax: (+49/0) 7071 / 29 5091