"Blinded Predictions and Post Hoc Analysis of the Second Solubility ..."

Jonathan G. M. Conn et al. (2023)

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DOI: 10.1021/ACS.JCIM.2C01189

access: open

type: Journal Article

metadata version: 2023-05-13

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Jonathan G. M. Conn, James W. Carter, Justin J. A. Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinàs, Ekaterina Ratkova, Stephen D. Pickett, James L. McDonagh, David S. Palmer:
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. J. Chem. Inf. Model. 63(4): 1099-1113 (2023)

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