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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: wegner j. J Cheminform. 2020 Apr 19;12(1):26. doi: 10.1186/s13321-020-00428-5. J Cheminform. 2020. PMID: 33430964 Free PMC 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: wegner j. 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: wegner j. Mol Inform. 2022 Apr;41(4):e2100138. doi: 10.1002/minf.202100138. Epub 2021 Nov 2. Mol Inform. 2022. PMID: 34726834 Free article.
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.
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
Digital innovations for monitoring sustainability in food systems.
Meemken EM, Becker-Reshef I, Klerkx L, Kloppenburg S, Wegner JD, Finger R. Meemken EM, et al. Among authors: wegner jd. Nat Food. 2024 Aug;5(8):656-660. doi: 10.1038/s43016-024-01018-6. Epub 2024 Aug 15. Nat Food. 2024. PMID: 39147913 Review.
266 results