Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients

MF-LOGP, a new method for determining a single component octanol–water partition coefficients ([Formula: see text] ) is presented which uses molecular formula as the only input. Octanol–water partition coefficients are useful in many applications, ranging from environmental fate and drug delivery. C...

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Detalles Bibliográficos
Autores principales: Kenney, David H., Paffenroth, Randy C., Timko, Michael T., Teixeira, Andrew R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9854055/
https://www.ncbi.nlm.nih.gov/pubmed/36658606
http://dx.doi.org/10.1186/s13321-022-00660-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9854055/
https://www.ncbi.nlm.nih.gov/pubmed/36658606
http://dx.doi.org/10.1186/s13321-022-00660-1

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