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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Vydáno v:J Cheminform
Hlavní autoři: 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.
Médium: Artigo
Jazyk:Inglês
Vydáno: Springer International Publishing 2019
Témata:
Research Article
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6749653/
https://ncbi.nlm.nih.gov/pubmed/33430972
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0384-1
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