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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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| Publicat a: | J Cheminform |
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| Autors principals: | , , , , , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Springer International Publishing
2019
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| Matèries: | |
| Accés en línia: | 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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