Wegner JK - Search Results

1

A Symbolic Regression Model for the Prediction of Drug Binding to Human Liver Microsomes.

Van Rompaey D, Morrison D, Van Den Bergh A, Wegner JK. Van Rompaey D, et al. Among authors: wegner jk. Mol Pharm. 2023 May 1;20(5):2436-2442. doi: 10.1021/acs.molpharmaceut.2c01048. Epub 2023 Mar 31. Mol Pharm. 2023. PMID: 37000176

2

Industry-scale application and evaluation of deep learning for drug target prediction.

Sturm N, Mayr A, Le Van T, Chupakhin V, Ceulemans H, Wegner J, Golib-Dzib JF, Jeliazkova N, Vandriessche Y, Böhm S, Cima V, Martinovic J, Greene N, Vander Aa T, Ashby TJ, Hochreiter S, Engkvist O, Klambauer G, Chen H. Sturm N, et al. J Cheminform. 2020 Apr 19;12(1):26. doi: 10.1186/s13321-020-00428-5. J Cheminform. 2020. PMID: 33430964 Free PMC article.

3

A community effort to assess and improve drug sensitivity prediction algorithms.

Costello JC, Heiser LM, Georgii E, Gönen M, Menden MP, Wang NJ, Bansal M, Ammad-ud-din M, Hintsanen P, Khan SA, Mpindi JP, Kallioniemi O, Honkela A, Aittokallio T, Wennerberg K; NCI DREAM Community; Collins JJ, Gallahan D, Singer D, Saez-Rodriguez J, Kaski S, Gray JW, Stolovitzky G. Costello JC, et al. Nat Biotechnol. 2014 Dec;32(12):1202-12. doi: 10.1038/nbt.2877. Epub 2014 Jun 1. Nat Biotechnol. 2014. PMID: 24880487 Free PMC article.

4

High-Throughput Gene Expression Profiles to Define Drug Similarity and Predict Compound Activity.

De Wolf H, Cougnaud L, Van Hoorde K, De Bondt A, Wegner JK, Ceulemans H, Göhlmann H. De Wolf H, et al. Among authors: wegner jk. Assay Drug Dev Technol. 2018 Apr;16(3):162-176. doi: 10.1089/adt.2018.845. Assay Drug Dev Technol. 2018. PMID: 29658791

5

Bidirectional Graphormer for Reactivity Understanding: Neural Network Trained to Reaction Atom-to-Atom Mapping Task.

Nugmanov R, Dyubankova N, Gedich A, Wegner JK. Nugmanov R, et al. Among authors: wegner jk. J Chem Inf Model. 2022 Jul 25;62(14):3307-3315. doi: 10.1021/acs.jcim.2c00344. Epub 2022 Jul 6. J Chem Inf Model. 2022. PMID: 35792579 Review.

6

Reaction Data Curation I: Chemical Structures and Transformations Standardization.

Gimadiev TR, Lin A, Afonina VA, Batyrshin D, Nugmanov RI, Akhmetshin T, Sidorov P, Duybankova N, Verhoeven J, Wegner J, Ceulemans H, Gedich A, Madzhidov TI, Varnek A. Gimadiev TR, et al. Mol Inform. 2021 Dec;40(12):e2100119. doi: 10.1002/minf.202100119. Epub 2021 Aug 24. Mol Inform. 2021. PMID: 34427989

7

Atom-to-atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies.

Lin A, Dyubankova N, Madzhidov TI, Nugmanov RI, Verhoeven J, Gimadiev TR, Afonina VA, Ibragimova Z, Rakhimbekova A, Sidorov P, Gedich A, Suleymanov R, Mukhametgaleev R, Wegner J, Ceulemans H, Varnek A. Lin A, et al. Mol Inform. 2022 Apr;41(4):e2100138. doi: 10.1002/minf.202100138. Epub 2021 Nov 2. Mol Inform. 2022. PMID: 34726834 Free article.

8

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

9

Correction: Global reactivity models are impactful in industrial synthesis applications.

Neves P, McClure K, Verhoeven J, Dyubankova N, Nugmanov R, Gedich A, Menon S, Shi Z, Wegner JK. Neves P, et al. Among authors: wegner jk. J Cheminform. 2023 Mar 2;15(1):30. doi: 10.1186/s13321-023-00705-z. J Cheminform. 2023. PMID: 36864495 Free PMC article. No abstract available.

10

Global reactivity models are impactful in industrial synthesis applications.

Neves P, McClure K, Verhoeven J, Dyubankova N, Nugmanov R, Gedich A, Menon S, Shi Z, Wegner JK. Neves P, et al. Among authors: wegner jk. J Cheminform. 2023 Feb 11;15(1):20. doi: 10.1186/s13321-023-00685-0. J Cheminform. 2023. PMID: 36774523 Free PMC article.

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