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Prediction of toxicity of secondary metabolites

Ricardo Bruno Hernández-Alvarado
  • Instituto de Química, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City, Mexico
  • Other articles by this author:
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/ Abraham Madariaga-Mazón
  • Instituto de Química, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City, Mexico
  • Other articles by this author:
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/ Karina Martinez-Mayorga
  • Corresponding author
  • Instituto de Química, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City, Mexico
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Published Online: 2019-08-20 | DOI: https://doi.org/10.1515/psr-2018-0107


The prediction of toxicological endpoints has gained broad acceptance; it is widely applied in early stages of drug discovery as well as for impurities obtained in the production of generic or equivalent products. In this work, we describe methodologies for the prediction of toxicological endpoints compounds, with a particular focus on secondary metabolites. Case studies include toxicity prediction of natural compound databases with anti-diabetic, anti-malaria and anti-HIV properties.

Keywords: computational toxicology; secondary metabolites; drug discovery; pesticides; predictive models; QSAR


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About the article

Published Online: 2019-08-20

Citation Information: Physical Sciences Reviews, 20180107, ISSN (Online) 2365-659X, DOI: https://doi.org/10.1515/psr-2018-0107.

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