Jörg Kurt Wegner
Jörg Kurt Wegner
Principal Scientist and Team Leader AI Design Team, Janssen Pharmaceutica NV
Verified email at its.jnj.com - Homepage
Title
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Year
The Blue Obelisk—interoperability in chemical informatics
R Guha, MT Howard, GR Hutchison, P Murray-Rust, H Rzepa, ...
Journal of chemical information and modeling 46 (3), 991-998, 2006
4762006
A community effort to assess and improve drug sensitivity prediction algorithms
JC Costello, LM Heiser, E Georgii, M Gönen, MP Menden, NJ Wang, ...
Nature biotechnology 32 (12), 1202-1212, 2014
4682014
A community computational challenge to predict the activity of pairs of compounds
M Bansal, J Yang, C Karan, MP Menden, JC Costello, H Tang, G Xiao, ...
Nature biotechnology 32 (12), 1213-1222, 2014
1732014
Optimal assignment kernels for attributed molecular graphs
H Fröhlich, JK Wegner, F Sieker, A Zell
Proceedings of the 22nd international conference on Machine learning, 225-232, 2005
1722005
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
A Mayr, G Klambauer, T Unterthiner, M Steijaert, JK Wegner, ...
Chemical science 9 (24), 5441-5451, 2018
1522018
Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
GJP van Westen, JK Wegner, AP IJzerman, HWT van Vlijmen, A Bender
MedChemComm 2 (1), 16-30, 2011
1482011
Deep learning as an opportunity in virtual screening
T Unterthiner, A Mayr, G Klambauer, M Steijaert, JK Wegner, ...
Proceedings of the deep learning workshop at NIPS 27, 1-9, 2014
1442014
Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method
JK Wegner, A Zell
Journal of chemical information and computer sciences 43 (3), 1077-1084, 2003
1192003
Repurposing high-throughput image assays enables biological activity prediction for drug discovery
J Simm, G Klambauer, A Arany, M Steijaert, JK Wegner, E Gustin, ...
Cell chemical biology 25 (5), 611-618. e3, 2018
842018
Recent advances in chemoinformatics
DK Agrafiotis, D Bandyopadhyay, JK Wegner, H van Vlijmen
Journal of chemical information and modeling 47 (4), 1279-1293, 2007
772007
Feature selection for descriptor based classification models. 2. Human intestinal absorption (HIA)
JK Wegner, H Fröhlich, A Zell
Journal of chemical information and computer sciences 44 (3), 931-939, 2004
702004
Feature selection for descriptor based classification models. 2. Human intestinal absorption (HIA)
JK Wegner, H Fröhlich, A Zell
Journal of chemical information and computer sciences 44 (3), 931-939, 2004
702004
Kernel Functions for Attributed Molecular Graphs–A New Similarity‐Based Approach to ADME Prediction in Classification and Regression
H Fröhlich, JK Wegner, F Sieker, A Zell
QSAR & Combinatorial Science 25 (4), 317-326, 2006
692006
Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets
GJP van Westen, RF Swier, JK Wegner, AP IJzerman, HWT van Vlijmen, ...
Journal of cheminformatics 5 (1), 41, 2013
642013
Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development
GJP Van Westen, JK Wegner, P Geluykens, L Kwanten, I Vereycken, ...
PloS one 6 (11), e27518, 2011
622011
Feature selection for descriptor based classification models. 1. Theory and GA-SEC algorithm
JK Wegner, H Fröhlich, A Zell
Journal of chemical information and computer sciences 44 (3), 921-930, 2004
612004
Identifying novel adenosine receptor ligands by simultaneous proteochemometric modeling of rat and human bioactivity data
GJP van Westen, OO van den Hoven, R van der Pijl, T Mulder-Krieger, ...
Journal of Medicinal Chemistry 55 (16), 7010-7020, 2012
592012
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics
J Sun, N Jeliazkova, V Chupakhin, JF Golib-Dzib, O Engkvist, L Carlsson, ...
Journal of cheminformatics 9 (1), 17, 2017
552017
Towards optimal descriptor subset selection with support vector machines in classification and regression
H Fröhlich, JK Wegner, A Zell
QSAR & Combinatorial Science 23 (5), 311-318, 2004
552004
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
GJP van Westen, RF Swier, I Cortes-Ciriano, JK Wegner, JP Overington, ...
Journal of cheminformatics 5 (1), 1-20, 2013
542013
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