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Human-in-the-loop assisted de novo molecular design.
Sundin I, Voronov A, Xiao H, Papadopoulos K, Bjerrum EJ, Heinonen M, Patronov A, Kaski S, Engkvist O. Sundin I, et al. Among authors: engkvist o. J Cheminform. 2022 Dec 28;14(1):86. doi: 10.1186/s13321-022-00667-8. J Cheminform. 2022. PMID: 36578043 Free PMC article.
Annotating Human P-Glycoprotein Bioassay Data.
Zdrazil B, Pinto M, Vasanthanathan P, Williams AJ, Balderud LZ, Engkvist O, Chichester C, Hersey A, Overington JP, Ecker GF. Zdrazil B, et al. Among authors: engkvist o. Mol Inform. 2012 Aug;31(8):599-609. doi: 10.1002/minf.201200059. Epub 2012 Aug 7. Mol Inform. 2012. PMID: 23293680 Free PMC article.
Selection of data sets for FAIRification in drug discovery and development: Which, why, and how?
Alharbi E, Gadiya Y, Henderson D, Zaliani A, Delfin-Rossaro A, Cambon-Thomsen A, Kohler M, Witt G, Welter D, Juty N, Jay C, Engkvist O, Goble C, Reilly DS, Satagopam V, Ioannidis V, Gu W, Gribbon P. Alharbi E, et al. Among authors: engkvist o. Drug Discov Today. 2022 Aug;27(8):2080-2085. doi: 10.1016/j.drudis.2022.05.010. Epub 2022 May 17. Drug Discov Today. 2022. PMID: 35595012 Free PMC article. Review.
Molecular de-novo design through deep reinforcement learning.
Olivecrona M, Blaschke T, Engkvist O, Chen H. Olivecrona M, et al. Among authors: engkvist o. J Cheminform. 2017 Sep 4;9(1):48. doi: 10.1186/s13321-017-0235-x. J Cheminform. 2017. PMID: 29086083 Free PMC article.
159 results