Nuclear receptor modulators: Catching information by machine learning


Published: 29 September 2021
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Authors

  • Cecile Valsecchi Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano Bicocca, Milan, Italy, Italy.
  • Francesca Grisoni Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.
  • Viviana Consonni Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano Bicocca, Milan, Italy.
  • Davide Ballabio Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano Bicocca, Milan, Italy.
  • Roberto Todeschini Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano Bicocca, Milan, Italy.

Nuclear receptors (NRs) are involved in fundamental human health processes and are a relevant target for toxicological risk assessment. To help prioritize chemicals that can mimic natural hormones and be endocrine disruptors, computational models can be a useful tool.1,2 In this work we i) created an exhaustive collection of NR modulators and ii) applied machine learning methods to fill the data-gap and prioritize NRs modulators by building predictive models.


Valsecchi, C., Grisoni, F., Consonni, V., Ballabio, D., & Todeschini, R. (2021). Nuclear receptor modulators: Catching information by machine learning. Biomedical Science and Engineering, 2(1). https://doi.org/10.4081/bse.198

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