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Leveraging Cell Painting Images to Expand the Applicability Domain and Actively Improve Deep Learning Quantitative Structure-Activity Relationship Models.
Herman D, Kańduła MM, Freitas LGA, van Dongen C, Le Van T, Mesens N, Jaensch S, Gustin E, Micholt L, Lardeau CH, Varsakelis C, Reumers J, Zoffmann S, Will Y, Peeters PJ, Ceulemans H. Herman D, et al. Among authors: ceulemans h. Chem Res Toxicol. 2023 Jul 17;36(7):1028-1036. doi: 10.1021/acs.chemrestox.2c00404. Epub 2023 Jun 16. Chem Res Toxicol. 2023. PMID: 37327474 Free PMC article.
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.
Heyndrickx W, Mervin L, Morawietz T, Sturm N, Friedrich L, Zalewski A, Pentina A, Humbeck L, Oldenhof M, Niwayama R, Schmidtke P, Fechner N, Simm J, Arany A, Drizard N, Jabal R, Afanasyeva A, Loeb R, Verma S, Harnqvist S, Holmes M, Pejo B, Telenczuk M, Holway N, Dieckmann A, Rieke N, Zumsande F, Clevert DA, Krug M, Luscombe C, Green D, Ertl P, Antal P, Marcus D, Do Huu N, Fuji H, Pickett S, Acs G, Boniface E, Beck B, Sun Y, Gohier A, Rippmann F, Engkvist O, Göller AH, Moreau Y, Galtier MN, Schuffenhauer A, Ceulemans H. Heyndrickx W, et al. Among authors: ceulemans h. J Chem Inf Model. 2024 Apr 8;64(7):2331-2344. doi: 10.1021/acs.jcim.3c00799. Epub 2023 Aug 29. J Chem Inf Model. 2024. PMID: 37642660 Free PMC article.
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.
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
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.
Deep immune profiling of patients treated with lenalidomide and dexamethasone with or without daratumumab.
Casneuf T, Adams HC 3rd, van de Donk NWCJ, Abraham Y, Bald J, Vanhoof G, Van der Borght K, Smets T, Foulk B, Nielsen KC, Rusbuldt J, Axel A, Lysaght A, Ceulemans H, Stevenaert F, Usmani SZ, Plesner T, Avet-Loiseau H, Nijhof I, Mutis T, Schecter JM, Chiu C, Bahlis NJ. Casneuf T, et al. Among authors: ceulemans h. Leukemia. 2021 Feb;35(2):573-584. doi: 10.1038/s41375-020-0855-4. Epub 2020 May 26. Leukemia. 2021. PMID: 32457357 Free PMC article.
55 results