Potentialities and applications of computational design methods in environmental and pharmacokinetic studies

Authors

  • Juan Alberto Castillo Garit Unidad de Toxicología Experimental, Universidad de Ciencias Médicas de Villa Clara https://orcid.org/0000-0003-0896-9484
  • Humberto González Díaz
  • Yudith Cañizares Carmenate
  • Francisco Torrens
  • Hai Pham-The
  • Yoan Martínez López
  • Karel Diéguez Santana

Keywords:

computational design, ecotoxicology, environmental studies, pharmacokinetic, chirality

Abstract

Introduction: Predictions of environmental adverse effects and pharmacokinetic properties of compounds are areas of great interest. Objectives: The aim of this work is to develop computational models to predict ecotoxicological risk and to predict pharmacokinetic properties.
Methods: In order to develop the computational models, several databases of toxicity, mode of toxic action, permeability across human barriers and chiral properties were collected. According to the specific study, statistical techniques as well as artificial intelligence and/or machine learning techniques were employed. We used several international software as well as software developed by our groups.
Results: The main results are the development of new QSAR models to predict environmental toxicity of chemicals, new models to predict the permeability of compounds as well as the computational definition of new chiral descriptors. The results have been published in internationally recognized journals, presented in conferences and have obtained several national and international awards.
Conclusions: The work permits increasing the collaboration with several universities from Cuba and other countries. The new developed models are available for the international scientific community.

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Author Biography

Juan Alberto Castillo Garit, Unidad de Toxicología Experimental, Universidad de Ciencias Médicas de Villa Clara

Investigador Auxiliar, Unidad de Toxicología Experimental

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Published

2020-12-31

How to Cite

Castillo Garit, J. A., González Díaz, H., Cañizares Carmenate, Y., Torrens, F., Pham-The, H., Martínez López, Y., & Diéguez Santana, K. (2020). Potentialities and applications of computational design methods in environmental and pharmacokinetic studies. Anales De La Academia De Ciencias De Cuba, 11(1), e811. Retrieved from https://revistaccuba.sld.cu/index.php/revacc/article/view/811

Issue

Vol. 11 No. 1 (2021): enero-abril

Section

Technical Sciences

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