Wegner J - Search Results

1

Erratum to: ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics.

Sun J, Jeliazkova N, Chupakhin V, Golib-Dzib JF, Engkvist O, Carlsson L, Wegner J, Ceulemans H, Georgiev I, Jeliazkov V, Kochev N, Ashby TJ, Chen H. Sun J, et al. Among authors: wegner j. J Cheminform. 2017 Jun 14;9(1):41. doi: 10.1186/s13321-017-0222-2. J Cheminform. 2017. PMID: 29086166 Free PMC article. No abstract available.

2

ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics.

Sun J, Jeliazkova N, Chupakin V, Golib-Dzib JF, Engkvist O, Carlsson L, Wegner J, Ceulemans H, Georgiev I, Jeliazkov V, Kochev N, Ashby TJ, Chen H. Sun J, et al. Among authors: wegner j. J Cheminform. 2017 Mar 7;9:17. doi: 10.1186/s13321-017-0203-5. eCollection 2017. J Cheminform. 2017. PMID: 28316655 Free PMC article.

3

Repurposing High-Throughput Image Assays Enables Biological Activity Prediction for Drug Discovery.

Simm J, Klambauer G, Arany A, Steijaert M, Wegner JK, Gustin E, Chupakhin V, Chong YT, Vialard J, Buijnsters P, Velter I, Vapirev A, Singh S, Carpenter AE, Wuyts R, Hochreiter S, Moreau Y, Ceulemans H. Simm J, et al. Among authors: wegner jk. Cell Chem Biol. 2018 May 17;25(5):611-618.e3. doi: 10.1016/j.chembiol.2018.01.015. Epub 2018 Mar 1. Cell Chem Biol. 2018. PMID: 29503208 Free PMC article.

4

Large-scale comparison of machine learning methods for drug target prediction on ChEMBL.

Mayr A, Klambauer G, Unterthiner T, Steijaert M, Wegner JK, Ceulemans H, Clevert DA, Hochreiter S. Mayr A, et al. Chem Sci. 2018 Jun 6;9(24):5441-5451. doi: 10.1039/c8sc00148k. eCollection 2018 Jun 28. Chem Sci. 2018. PMID: 30155234 Free PMC article.

5

Tales of 1,008 small molecules: phenomic profiling through live-cell imaging in a panel of reporter cell lines.

Cox MJ, Jaensch S, Van de Waeter J, Cougnaud L, Seynaeve D, Benalla S, Koo SJ, Van Den Wyngaert I, Neefs JM, Malkov D, Bittremieux M, Steemans M, Peeters PJ, Wegner JK, Ceulemans H, Gustin E, Chong YT, Göhlmann HWH. Cox MJ, et al. Among authors: wegner jk. Sci Rep. 2020 Aug 6;10(1):13262. doi: 10.1038/s41598-020-69354-8. Sci Rep. 2020. PMID: 32764586 Free PMC article.

6

Toward Dose Prediction at Point of Design.

Van Rompaey D, Ray Chaudhuri S, Ahmad M, Cisar J, Van Den Bergh A, Ash J, Wu Z, Bryan MC, Edwards JP, DesJarlais R, Wegner JK, Ceulemans H, Mitra K, Polidori D. Van Rompaey D, et al. Among authors: wegner jk. J Med Chem. 2024 Dec 26;67(24):22282-22290. doi: 10.1021/acs.jmedchem.4c02385. Epub 2024 Dec 12. J Med Chem. 2024. PMID: 39666573

7

Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets.

van Westen GJ, Swier RF, Wegner JK, Ijzerman AP, van Vlijmen HW, Bender A. van Westen GJ, et al. J Cheminform. 2013 Sep 23;5(1):41. doi: 10.1186/1758-2946-5-41. J Cheminform. 2013. PMID: 24059694 Free PMC article.

8

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets.

van Westen GJ, Swier RF, Cortes-Ciriano I, Wegner JK, Overington JP, Ijzerman AP, van Vlijmen HW, Bender A. van Westen GJ, et al. J Cheminform. 2013 Sep 24;5(1):42. doi: 10.1186/1758-2946-5-42. J Cheminform. 2013. PMID: 24059743 Free PMC article.

9

On failure modes in molecule generation and optimization.

Renz P, Van Rompaey D, Wegner JK, Hochreiter S, Klambauer G. Renz P, et al. Drug Discov Today Technol. 2019 Dec;32-33:55-63. doi: 10.1016/j.ddtec.2020.09.003. Epub 2020 Oct 24. Drug Discov Today Technol. 2019. PMID: 33386095 Free article. Review.

10

Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks.

Seidl P, Renz P, Dyubankova N, Neves P, Verhoeven J, Wegner JK, Segler M, Hochreiter S, Klambauer G. Seidl P, et al. Among authors: wegner jk. J Chem Inf Model. 2022 May 9;62(9):2111-2120. doi: 10.1021/acs.jcim.1c01065. Epub 2022 Jan 15. J Chem Inf Model. 2022. PMID: 35034452 Free PMC article. Review.

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