Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions

[Image: see text] The dimethyl sulfoxide (DMSO) solubility data from Enamine and two UCB pharma compound collections were analyzed using 8 different machine learning methods and 12 descriptor sets. The analyzed data sets were highly imbalanced with 1.7–5.8% nonsoluble compounds. The libraries’ enric...

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Detalles Bibliográficos
Autores principales: Tetko, Igor V., Novotarskyi, Sergii, Sushko, Iurii, Ivanov, Vladimir, Petrenko, Alexander E., Dieden, Reiner, Lebon, Florence, Mathieu, Benoit
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2013
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3760295/
https://www.ncbi.nlm.nih.gov/pubmed/23855787
http://dx.doi.org/10.1021/ci400213d

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