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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. Among authors: ceulemans h. Mol Inform. 2021 Dec;40(12):e2100119. doi: 10.1002/minf.202100119. Epub 2021 Aug 24. Mol Inform. 2021. PMID: 34427989
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. Among authors: ceulemans h. Mol Inform. 2022 Apr;41(4):e2100138. doi: 10.1002/minf.202100138. Epub 2021 Nov 2. Mol Inform. 2022. PMID: 34726834 Free article.
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. Among authors: ceulemans h. J Cheminform. 2020 Apr 19;12(1):26. doi: 10.1186/s13321-020-00428-5. J Cheminform. 2020. PMID: 33430964 Free PMC article.
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: ceulemans h. Sci Rep. 2020 Aug 6;10(1):13262. doi: 10.1038/s41598-020-69354-8. Sci Rep. 2020. PMID: 32764586 Free PMC article.
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: ceulemans h. 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.
Image-based profiling for drug discovery: due for a machine-learning upgrade?
Chandrasekaran SN, Ceulemans H, Boyd JD, Carpenter AE. Chandrasekaran SN, et al. Among authors: ceulemans h. Nat Rev Drug Discov. 2021 Feb;20(2):145-159. doi: 10.1038/s41573-020-00117-w. Epub 2020 Dec 22. Nat Rev Drug Discov. 2021. PMID: 33353986 Free PMC article. Review.
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