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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. 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.