Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity

[Image: see text] Lipophilicity, as measured by the partition coefficient between octanol and water (log P), is a key parameter in early drug discovery research. However, measuring log P experimentally is difficult for specific compounds and log P ranges. The resulting lack of reliable experimental...

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Detalles Bibliográficos
Autores principales: Isert, Clemens, Kromann, Jimmy C., Stiefl, Nikolaus, Schneider, Gisbert, Lewis, Richard A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850743/
https://www.ncbi.nlm.nih.gov/pubmed/36687099
http://dx.doi.org/10.1021/acsomega.2c05607

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850743/
https://www.ncbi.nlm.nih.gov/pubmed/36687099
http://dx.doi.org/10.1021/acsomega.2c05607

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