Open-source QSAR models for pKa prediction using multiple machine learning approaches

BACKGROUND: The logarithmic acid dissociation constant pKa reflects the ionization of a chemical, which affects lipophilicity, solubility, protein binding, and ability to pass through the plasma membrane. Thus, pKa affects chemical absorption, distribution, metabolism, excretion, and toxicity proper...

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Detalles Bibliográficos
Autores principales: Mansouri, Kamel, Cariello, Neal F., Korotcov, Alexandru, Tkachenko, Valery, Grulke, Chris M., Sprankle, Catherine S., Allen, David, Casey, Warren M., Kleinstreuer, Nicole C., Williams, Antony J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6749653/
https://www.ncbi.nlm.nih.gov/pubmed/33430972
http://dx.doi.org/10.1186/s13321-019-0384-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6749653/
https://www.ncbi.nlm.nih.gov/pubmed/33430972
http://dx.doi.org/10.1186/s13321-019-0384-1

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