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

[Image: see text] Accurate methods to predict solubility from molecular structure are highly sought after in the chemical sciences. To assess the state of the art, the American Chemical Society organized a “Second Solubility Challenge” in 2019, in which competitors were invited to submit blinded pre...

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Detalles Bibliográficos
Autores principales: Conn, Jonathan G. M., Carter, James W., Conn, Justin J. A., Subramanian, Vigneshwari, Baxter, Andrew, Engkvist, Ola, Llinas, Antonio, Ratkova, Ekaterina L., Pickett, Stephen D., McDonagh, James L., Palmer, David S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9976279/
https://www.ncbi.nlm.nih.gov/pubmed/36758178
http://dx.doi.org/10.1021/acs.jcim.2c01189

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9976279/
https://www.ncbi.nlm.nih.gov/pubmed/36758178
http://dx.doi.org/10.1021/acs.jcim.2c01189

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