Joerg Kurt Wegner

  • PhD
  • Researcher
  • Senior Scientist
  • Janssen Research and Development Beerse
  • Chemistry

Research Interests

proteases polymerases drug design structural biology structure-based drug design high throughput screening fragment based screening homology modelling data mining quantitative structure activity relationship innovation collaboration social sof

Followers (60)

  • Atanas G. Atanasov

    Atanas G. Atanasov Department of Pharmacognosy, University of Vienna

  • LOUTFY MADKOUR

    LOUTFY MADKOUR Al Baha University Faculty of Science

  • Vesselina Paskaleva

    Vesselina Paskaleva Medical University Plovdiv

  • Joke Reumers

    Joke Reumers

  • Rodolpho Braga

    Rodolpho Braga State University of Goiás

Explore network

Following (43)

Explore network

About

Working in antiinfective and antiviral drug design.

Post-Doc Cheminformatics/Modeling
Tibotec BVBA, Mechelen, Belgium

Computer Science
Centre for Bioinformatics Tübingen (ZBIT), Germany

Master thesis
Computer-Chemistry-Centre (CCC), Prof. Gasteiger, Erlangen, Germany

Chemistry
Eberhardt-Karls-University of Tuebingen, Germany
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Publications

Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV-1 Protease Inhibitors (II).

Hohlfeld K, Wegner J, Kesteleyn B, Linclau B, Unge J

J Med Chem (2015)

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Highly Scalable Tensor Factorization for Prediction of Drug-Protein Interaction Type

Arany A, Simm J, Zakeri P, Haber T, Wegner J, Chupakhin V, et al.

ArXiv e-prints (2015)

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Macau: Scalable Bayesian Multi-relational Factorization with Side Information using MCMC

Simm J, Arany A, Zakeri P, Haber T, Wegner J, Chupakhin V, et al.

ArXiv e-prints (2015)

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Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project.

Verbist B, Klambauer G, Vervoort L, Talloen W, Consortium ,, Shkedy Z, et al.

Drug Discov Today (2015)

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A community computational challenge to predict the activity of pairs of compounds

Bansal M, Yang J, Karan C, Menden M, Costello J, Tang H, et al.

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A community effort to assess and improve drug sensitivity prediction algorithms.

Costello J, Heiser L, Georgii E, G�nen M, Menden M, Wang N, et al.

Nat Biotechnol (2014)

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Deep Learning as an Opportunity in Virtual Screening

Unterthiner T, Mayr A, Klambauer G, Steijaert M, Ceulemans H, Wegner J, et al.

Workshop on Deep Learning and Representation Learning (NIPS2014) (2014)

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Design and synthesis of HIV-1 protease inhibitors for a long-acting injectable drug application.

Kesteleyn B, Amssoms K, Schepens W, Hache G, Verschueren W, Van De Vreken W, et al.

Bioorg Med Chem Lett (2013)

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Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data.

van Westen G, Hendriks A, Wegner J, Ijzerman A, van Vlijmen H, Bender A

PLoS computational biology (2013)

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Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data.

van Westen G, van den Hoven O, van der Pijl R, Mulder-Krieger T, de Vries H, Wegner J, et al.

Journal of medicinal chemistry (2012)

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5-AMINO- 4-HYDROXYPENTOYL AMIDES

Kalayanov G, Kesteleyn B, Parkes K, Samuelsson B, Schepens W, Thuring J, et al.

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Approaches for Receptor Deorphanization and Extensions of the Chemogenomics Concept to Phenotypic Space.

van der Horst E, Peironcely J, van Westen G, van den Hoven O, Galloway W, Spring D, et al.

Current topics in medicinal chemistry (2011)

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Disubstituted Bis-THF Moieties as New P2 Ligands in Nonpeptidal HIV-1 Protease Inhibitors

Hohlfeld K, Tomassi C, Wegner J, Kesteleyn B, Linclau B

ACS Medicinal Chemistry Letters (2011)

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Preparing and Filtering Compound Databases for Virtual and Experimental Screening

Virtual Screening: Principles, Challenges, and Practical Guidelines (Methods and Principles in Medicinal Chemistry) (2011)

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Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development

van Westen G, Wegner J, Geluykens P, Kwanten L, Vereycken I, Peeters A, et al.

PLoS ONE (2011)

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{D}isubstituted {B}is--{THF} {M}oieties as {N}ew {P}2 {L}igands in {N}onpeptidal {HIV}--1 {P}rotease Inhibitors

Hohlfeld K, Tomassi C, Wegner J, Kesteleyn B, Linclau B

ACS Med. Chem. Lett. (2011)

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{P}roteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

van Westen G, Wegner J, IJzerman A, van Vlijmen H, Bender A

Med. Chem. Commun. (2011)

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Mining protein dynamics from Sets of crystal structures using 'Consensus Structures'

van Westen G, Wegner J, Bender A, Ijzerman A, van Vlijmen H

Protein science : a publication of the Protein Society (2010)

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Molecular Descriptors

Fechner N, Hinselmann G, Wegner J

Handbook of Chemoinformatics Algorithms (2010)

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Molecular query language (MQL)--a context-free grammar for substructure matching.

Proschak E, Wegner J, Schüller A, Schneider G, Fechner U, Schuller A, et al.

Journal of chemical information and modeling (2007)

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Recent advances in chemoinformatics.

Agrafiotis D, Bandyopadhyay D, Wegner J, Vlijmen H

J Chem Inf Model (2007)

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

Wegner J, Fröhlich H, Mielenz H, Zell A

QSAR & Combinatorial Science (2006)

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Design and synthesis of HIV-1 protease inhibitors for a long-acting injectable drug application.

Fechner N, Hinselmann G, Wegner J, Guha R, Howard M, Hutchison G, et al.

QSAR Comb. Sci. (2006)

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

Fröhlich H, Wegner J, Sieker F, Zell A

QSAR & Combinatorial Science (2006)

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The Blue Obelisk-interoperability in chemical informatics.

Guha R, Howard M, Hutchison G, Murray-Rust P, Rzepa H, Steinbeck C, et al.

Journal of chemical information and modeling (2006)

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Feature selection for descriptor based classification models. 1. Theory and GA-SEC algorithm.

Wegner J, Fröhlich H, Zell A

Journal of chemical information and computer sciences (2004)

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Feature selection for descriptor based classification models. 2. Human intestinal absorption (HIA).

Wegner J, Fröhlich H, Zell A

Journal of chemical information and computer sciences (2004)

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

Fröhlich H, Wegner J, Zell A

QSAR & Combinatorial Science (2004)

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Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method.

Wegner J, Zell A

Journal of chemical information and computer sciences (2003)

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The compressed feature matrix--a fast method for feature based substructure search.

Abolmaali S, Wegner J, Zell A

Journal of molecular modeling (2003)

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Mining Drug Space

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joergkurtwegner.eu

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Professional experience

Senior Scientist

Janssen Research and Development Beerse

September 2007 - Present

Education history

Tibotec

PostDoc

October 2005 - October 2007 (2 years)