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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.
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models.
Conn JGM, Carter JW, Conn JJA, Subramanian V, Baxter A, Engkvist O, Llinas A, Ratkova EL, Pickett SD, McDonagh JL, Palmer DS. Conn JGM, et al. Among authors: engkvist o. J Chem Inf Model. 2023 Feb 27;63(4):1099-1113. doi: 10.1021/acs.jcim.2c01189. Epub 2023 Feb 9. J Chem Inf Model. 2023. PMID: 36758178 Free PMC article.
ProSAR: a new methodology for combinatorial library design.
Chen H, Börjesson U, Engkvist O, Kogej T, Svensson MA, Blomberg N, Weigelt D, Burrows JN, Lange T. Chen H, et al. Among authors: engkvist o. J Chem Inf Model. 2009 Mar;49(3):603-14. doi: 10.1021/ci800231d. J Chem Inf Model. 2009. PMID: 19434898
160 results