Jörg Kurt Wegner
Jörg Kurt Wegner
Associate Scientific Director, Team Lead AI Design Team, Janssen R&D, Cambridge, MA, US
Verified email at - Homepage
Cited by
Cited by
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
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
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
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
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
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
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, 1-9, 2017
A genetics-led approach defines the drug target landscape of 30 immune-related traits
H Fang, H De Wolf, B Knezevic, KL Burnham, J Osgood, A Sanniti, ...
Nature genetics 51 (7), 1082-1091, 2019
A geometric deep learning approach to predict binding conformations of bioactive molecules
O Méndez-Lucio, M Ahmad, EA del Rio-Chanona, JK Wegner
Nature Machine Intelligence 3 (12), 1033-1039, 2021
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, 1-11, 2013
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
On failure modes in molecule generation and optimization
P Renz, D Van Rompaey, JK Wegner, S Hochreiter, G Klambauer
Drug Discovery Today: Technologies 32, 55-63, 2019
Improving few-and zero-shot reaction template prediction using modern hopfield networks
P Seidl, P Renz, N Dyubankova, P Neves, J Verhoeven, JK Wegner, ...
Journal of chemical information and modeling 62 (9), 2111-2120, 2022
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, 1-20, 2013
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
Recent advances in chemoinformatics
DK Agrafiotis, D Bandyopadhyay, JK Wegner, H van Vlijmen
Journal of chemical information and modeling 47 (4), 1279-1293, 2007
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
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
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
Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data
GJP van Westen, A Hendriks, JK Wegner, AP IJzerman, HWT van Vlijmen, ...
PLoS computational biology 9 (2), e1002899, 2013
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