Jörg Kurt Wegner

Background

• Full Curriculum Vitae (at Wikipedia): german, english
• 10/1995 - 07/2000    Studies of Chemistry at Eberhard-Karls-University Tübingen
• 10/1997 - 01/1998    Practical seminar for "applied rhetoric - a scientific lecture" from Prof. G. Ueding and K. Steinke
• 06/1998 - 09/1998    Internship at the CIB (Computereinsatz und Informatik in der Biomedizin) GmbH, Berlin-Buch
• 04/1999 - 09/1999    Minor field of study:
      algorithms (sorting- and search algorithms, graphs, trees and text search algorithms),
      neuronal networks,
      evolutionary algorithms (genetic algorithms, evolutionary strategies, genetic programming)
• 29/11/1999 - 03/12/1999    Seminar "sequence-, structure-, function-analysis. Working fields of applied bioinformatics"
• 08/2000 - 02/2001    Master thesis (Diplomarbeit) at the Computer Chemistry Center (Prof. J. Gasteiger, Erlangen) and Institute of Physical Chemistry (Prof. Gauglitz, Tübingen)
  "Investigations of the automated comparison of infrared spectra in consideration of band shapes and band shifts"

• Since 03/2001 Research assistant at the Department of Computer Architecture of Tübingen University
• Estimated PhD thesis end: October 2005

Research Interests

• Cheminformatics (JOELib@SourceForge, JOELib@Freshmeat)
• Data/Graph Mining (Regression, Classification, Clustering), Information Theory, Optimization
• Algorithms: Maximum Common Substructure Search (MCS), Feature Selection/Feature Extraction
• Virtual Screening, Library Design

Teaching

• Seminar (german only): Lead discovery and lead optimization (drug design) algorithms (SS04, WS03/04, SS03, WS02/03, SS02, WS01/02, SS01)
• Practical course (german only): Drug design (SS04, SS03, SS02)

Current Projects

• direct cooperation with ALTANA Pharma AG, Konstanz, Germany

Terminated Projects

• SOL: Search and Optimization of Lead Structures

Journal Publications

Data and Graph Mining in Chemical Space for ADME and Activity Data Sets

J. K. Wegner, H. Fröhlich, H. Mielenz A. Zell

QSAR Comb. Sci., 2005, accepted.

 

Kernel Functions for Attributed Molecular Graphs -A New Similarity Based Approach To ADME Prediction in Classification and Regression

H. Fröhlich, J. K. Wegner, F. Sieker, A. Zell

QSAR Comb. Sci., 2005, accepted.

 

Towards Optimal Descriptor Subset Selection with Support Vector Machines in Classification and Regression

H. Fröhlich, J. K. Wegner, A. Zell

QSAR Comb. Sci., 2004, 23, 311-318.

BibTeX, Abstract, DOI: 10.1002/qsar.200410011

 

Feature selection for Descriptor based Classification Models: Part I – Theory and GA-SEC Algorithm

J. K. Wegner, H. Fröhlich, A. Zell

Journal of Chemical Information and Computer Science (JCICS), 2004, 44, 921-930.

BibTeX, Abstract, DOI: 10.1021/ci0342324

Feature selection for Descriptor based Classification Models: Part II – Human Intestinal Absorption (HIA)

J. K. Wegner, H. Fröhlich, A. Zell

Journal of Chemical Information and Computer Science (JCICS), 2004, 44, 931-939.

BibTeX, Abstract, DOI: 10.1021/ci034233w

Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method

J. K. Wegner, A. Zell

Journal of Chemical Information and Computer Science (JCICS), 2003, 43(3), 1077-1084.

BibTeX, Abstract, DOI: 10.1021/ci034006u

The Compressed Feature Matrix - A fast method for feature based substructure search

S.F.Badreddin Abolmaali, Jörg K. Wegner, Andreas Zell

Journal of Molecular Modeling, 2003, 9(4), 235-241.

BibTeX, Abstract, DOI: 10.1007/s00894-003-0126-0

Presentations/Publications on Conferences and Workshops

Optimal Assignment Kernels For Attributed Molecular Graphs

H. Fröhlich, J. K. Wegner, F. Sieker, A. Zell

The 22nd International Conference on Machine Learning (ICML 2005), Bonn, Germany, 7-11 August, 2005.

Full scientific program

 

Assignment Kernels For Chemical Compounds

H. Fröhlich, J. K. Wegner, A. Zell

International Joint Conference on Neural Networks (IJCNN), in Montréal, Québec, Canada, July 31-August 4, 2005.

Full scientific program

 

Comparing Vector Versus Structural Coding for Predicting ADMETox Data Sets

J. K. Wegner, H. Fröhlich, A. Zell

The 7th International Conference on Chemical Structures, in Noordwijkerhout, The Netherlands, CA, June 5–9, 2005. Session: Structure-Activity and Structure-Property Prediction (Chair: Markus Wagener). Organisations: CINF, CSA Trust, CSJ, GDCh, KNCV, RSC, and SCS

Full scientific program

Difference in vector-based and graph-based coding for ADME prediction.

J. K. Wegner, A. Zell

The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005. Session: ADME/tox Informatics (Chair: O. F. Güner). Organisation: American Chemical Society (ACS)-Division of Computers in Chemistry

Abstract, Session program, Full 'Division of Chemical Information' (CINF) scientific program, Full scientific program

Relevance of feature selection for clustering molecules.

J. K. Wegner, F. Sieker, A. Zell

The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005. Session: Applications of Information Theory in Chemistry (Chair: V. Shanmugasundaram and G. M Maggiora). Organisation: American Chemical Society (ACS)-Division of Computers in Chemistry

Abstract, Session program, Full 'Division of Chemical Information' (CINF) scientific program, Full scientific program

JOELib - An open source chemoinformatics library for data mining and graph mining on molecular structures.

J. K. Wegner

invited presentation at eCheminfo 2004, 8-19 November, Applications of Cheminformatics and Modelling to Drug Discovery. Session: Open Source (Chair: G. Morris). Organisation: Douglas Connect

Abstract, Full scientific program (HTML, PDF)

Data Mining and Generalisation Ability on Molecular Structures.

J. K. Wegner, H. Mielenz

CIC Workshop 2004 - Neue Entwicklungen in der Chemoinformatik, 14.-16. November, Germany . Session: Pharmazeutische Chemoinformatik (Chair: G. Schneider). Organisation: Gesellschaft Deutscher Chemiker (GDCh)

Full scientific program (HTML, PDF)

Data preparation and feature selection for chemical data sets - Building ’general’ models.

J. K. Wegner

invited presentation at Analytica Conference 2004, 11.-13. May, Munich, Germany. Session: Molecular Informatics for a Deeper Insight (Chair: C. Steinbeck). Organisation:

• Gesellschaft Deutscher Chemiker (GDCh)
• Gesellschaft für Biochemie und Molekularbiologie (GBM)
• Deutsche Vereinte Gesellschaft für Klinische Chemie und Laboratoriumsmedizin (DGKL)

Abstract, Full scientific program

Poster Publications

Relevance of feature selection for clustering

Jörg K. Wegner, Holger Fröhlich, Florian Sieker, Andreas Zell

International Workshop New Approaches in Drug Design & Discovery, Marburg, Germany, March 21-24, 2005.

Poster

 

Building QSAR models using shannon entropy and a genetic algorithm

Jörg K. Wegner, Andreas Zell

17. Molecular-Modelling Workshop, Erlangen, Germany, May 27-28, 2003.

Poster

JOELib-Eine plattformunabhängige computational chemistry-Bibliothek in Java

Jörg K. Wegner, Andreas Zell

16. Molecular-Modelling Workshop, Erlangen, Germany, May 07-08, 2002.

Poster

Address, Phone, Fax, Email

Eberhard-Karls-Universität Tübingen

Wilhelm-Schickard-Institut für Informatik

Lehrstuhl Rechnerarchitektur

Sand 1

D - 72076 Tübingen

 

Germany

Tel: (+49/0) 7071 / 29 78970

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

Email: me at joergkurtwegner.de