Jörg Kurt Wegner

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Hugo CeulemansJanssenDirección de correo verificada de telenet.be
Sepp HochreiterInstitute for Machine Learning, Johannes Kepler University LinzDirección de correo verificada de ml.jku.at
Günter KlambauerProf., LIT AI Lab & Institute for Machine Learning, Johannes Kepler UniversityDirección de correo verificada de ml.jku.at
Herman van VlijmenHead, Computational ChemistryDirección de correo verificada de its.jnj.com
Andreas BenderUniversity of Cambridge; Pangea Bio; Universitatea Babeș-Bolyai; UMF ClujDirección de correo verificada de cam.ac.uk
Prof. Gerard JP van WestenPI Computational Drug Discovery (Professor AI & Med Chem, Leiden University)Dirección de correo verificada de gjpvanwesten.nl
Vladimir ChupakhinSimulations PlusDirección de correo verificada de simulations-plus.com
Andreas MayrInstitute for Machine Learning, Johannes Kepler University LinzDirección de correo verificada de ml.jku.at
Holger FröhlichHead of AI & Data Science Group & Deputy Head of Department of Bioinformatics at Fraunhofer SCAIDirección de correo verificada de scai.fraunhofer.de
Thomas UnterthinerGoogle DeepMindDirección de correo verificada de pm.me
Yves MoreauUniversity of LeuvenDirección de correo verificada de esat.kuleuven.be
Jaak SimmPostdoctoral researcher, University of LeuvenDirección de correo verificada de esat.kuleuven.be
Ádám AranyUniversity of LeuvenDirección de correo verificada de esat.kuleuven.be
Roel Wuytsimec Manager & Professor KU LeuvenDirección de correo verificada de imec.be
Djork-Arné ClevertPfizer, VP, Machine Learning ResearchDirección de correo verificada de pfizer.com
Egon WillighagenTGX, NUTRIM, Maastricht University/NL, ORCID:0000-0001-7542-0286, https://social.edu.nl/@egonwDirección de correo verificada de maastrichtuniversity.nl
Rajarshi GuhaVertex PharmaceuticalsDirección de correo verificada de vrtx.com
Geoffrey HutchisonProfessor of Chemistry, University of PittsburghDirección de correo verificada de pitt.edu
Christoph SteinbeckFriedrich-Schiller-University JenaDirección de correo verificada de uni-jena.de
Henry S. RzepaEmeritus Professor of Computational Chemistry, Imperial College LondonDirección de correo verificada de imperial.ac.uk

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Jörg Kurt Wegner

Director, In Silico Discovery, Janssen R&D, Cambridge, MA, US

Dirección de correo verificada de its.jnj.com - Página principal

Drug Design Systems Biology Augmented Intelligence Bioinformatics Computational Chemistry


Título Ordenar por citas Ordenar por año Ordenar por título	Citado por Citado por	Año
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	561	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	496	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	250	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	234	2018
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	227	2017
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	214	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	211	2011
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	190	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	147	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	140	2013
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	137	2019
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	127	2003
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	111*	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	102	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	82	2011
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	80	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	77	2006
Recent advances in chemoinformatics DK Agrafiotis, D Bandyopadhyay, JK Wegner, H van Vlijmen Journal of chemical information and modeling 47 (4), 1279-1293, 2007	76	2007
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	74	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	69	2013

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