| 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 | 547 | 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 | 248 | 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 | 232 | 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 | 221 | 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 | 207 | 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 | 186 | 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 | 144 | 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 | 137 | 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 | 131 | 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 | 126 | 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 | 107* | 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 | 75 | 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 | 73 | 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 | 68 | 2013 |
Hugo CeulemansJanssenVerified email at telenet.be
