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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.
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.
The rise of deep learning in drug discovery.
Chen H, Engkvist O, Wang Y, Olivecrona M, Blaschke T. Chen H, et al. Among authors: engkvist o. Drug Discov Today. 2018 Jun;23(6):1241-1250. doi: 10.1016/j.drudis.2018.01.039. Epub 2018 Jan 31. Drug Discov Today. 2018. PMID: 29366762 Free article. Review.
Uncertainty quantification in drug design.
Mervin LH, Johansson S, Semenova E, Giblin KA, Engkvist O. Mervin LH, et al. Among authors: engkvist o. Drug Discov Today. 2021 Feb;26(2):474-489. doi: 10.1016/j.drudis.2020.11.027. Epub 2020 Nov 27. Drug Discov Today. 2021. PMID: 33253918 Review.
AI-assisted synthesis prediction.
Johansson S, Thakkar A, Kogej T, Bjerrum E, Genheden S, Bastys T, Kannas C, Schliep A, Chen H, Engkvist O. Johansson S, et al. Among authors: engkvist o. Drug Discov Today Technol. 2019 Dec;32-33:65-72. doi: 10.1016/j.ddtec.2020.06.002. Epub 2020 Jul 11. Drug Discov Today Technol. 2019. PMID: 33386096 Review.
159 results