Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

[Image: see text] We present four models of solution free-energy prediction for druglike molecules utilizing cheminformatics descriptors and theoretically calculated thermodynamic values. We make predictions of solution free energy using physics-based theory alone and using machine learning/quantita...

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Detalles Bibliográficos
Autores principales: McDonagh, James L., Nath, Neetika, De Ferrari, Luna, van Mourik, Tanja, Mitchell, John B. O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3965570/
https://www.ncbi.nlm.nih.gov/pubmed/24564264
http://dx.doi.org/10.1021/ci4005805

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3965570/
https://www.ncbi.nlm.nih.gov/pubmed/24564264
http://dx.doi.org/10.1021/ci4005805

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