Name	Description
Cheminformatics
JCompChem	Internal developments of efficient algorithms and descriptors: model building (regression and classification) and clustering algorithms in combination with efficient feature selection algorithms maximum common substructure (MCS) search (see also page of Jörg Wegner) kernel based molecule similarity (see also page of Holger Fröhlich) multi-objective combinatorial library design (see also page of Felix Streichert)
ChemMine	ChemMine is a compound mining database that facilitates drug and agrochemical discovery and chemical genomics screens.
LAZAR - Predictive Toxicology	lazar (Lazy Structure-Activity Relationships) is a tool for the prediction of toxic activities of chemical structures.
QSAR	Quantitative Structure Activity Relationship (QSAR) project
Compumine	Machine learning rule discovery system for ADMET prediction, which can work with any kind of descriptors. JOELib is here used for demo purpose.
COFEA	High speed searching methods using the Compressed Feature Matrix
Chemical Development Kit (CDK)	Java interface to the CDK without descriptor values and chirality informations.
Bioinformatics
Biocatalysis/Biodegradation	Microbial biocatalytic reactions and biodegradation pathways primarily for xenobiotic, chemical compounds. They are using JOELib for their pathway prediction engine using transformation rules.

JOELib/JOELib2: Presentations and Publications using it

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

Relevance of feature selection for clustering: J. K. Wegner, H. Fröhlich, F. Sieker, A. Zell; International Workshop New Approaches in Drug Design & Discovery, Marburg, Germany, March 21-24, 2005.; Poster

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 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 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

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.; DOI: 10.1002/qsar.200410011

Feature selection for Descriptor based Classification Models. 1. Theory and GA-SEC Algorithm: J. K. Wegner, H. Fröhlich, A. Zell; Journal of Chemical Information and Computer Science (JCICS), 2004, 44, 921-930.; Abstract, DOI: 10.1021/ci0342324

Feature selection for Descriptor based Classification Models. 2. Human Intestinal Absorption (HIA): J. K. Wegner, H. Fröhlich, A. Zell; Journal of Chemical Information and Computer Science (JCICS), 2004, 44, 931-939.; 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.; 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, 235-241.; Abstract, DOI: 10.1007/s00894-003-0126-0

The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics: C. Steinbeck, Y. Han, S. Kuhn, O. Horlacher, E. Luttmann, E. Willighagen; Journal of Chemical Information and Computer Science (JCICS), 2003, 43(3), 1077-1084.; Abstract, DOI: 10.1021/ci025584y

The University of Minnesota Biocatalysis/Biodegradation Database: Post-Genomic Datamining: L.B.M. Ellis, B.K. Hou, W. Kang, L.P. Wackett; Nucleic Acids Research, 2003, 31, 262-265.; Abstract

The Compressed Feature Matrix - A novel descriptor for adaptive similarity search: S.F.Badreddin Abolmaali, Claude Ostermann, Andreas Zell; Journal of Molecular Modeling, 2003, 9, 66-75.; Abstract, DOI: 10.1007/s00894-002-0110-0

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

A New Method to Estimate Ligand-Receptor Energetics: J. R. Bock and D. A. Gough; Molecular & Cellular Proteomics, 2002, 1, 904-910.; Abstract, DOI: 10.1074/mcp.M200054-MCP200
3DPOPS: From carbohydrate sequence to 3D structure: R. Nordström; Dissertation, Department of Computer Science, University of Skövde, Sweden, 2002.; Online version.

Publications caused by teaching cheminformatics :-)

Lead discovery and lead optimization (drug design) algorithms, Various brilliant authors, Leadership J. K. Wegner

Last changes: 19.03.2018, 18:48 CET (UTC/GMT +1 hour) wegner.
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