Deep Learning in the Quest for Compound Nomination for Fighting COVID-19

Curr Med Chem. 2021;28(28):5699-5732. doi: 10.2174/0929867328666210113170222.


The current COVID-19 pandemic initiated an unprecedented response from clinicians and the scientific community in all relevant biomedical fields. It created an incredible multidimensional data-rich framework in which deep learning proved instrumental to make sense of the data and build models used in prediction-validation workflows that in a matter of months have already produced results in assessing the spread of the outbreak, its taxonomy, population susceptibility, diagnostics or drug discovery and repurposing. More is expected to come in the near future by using such advanced machine learning techniques to combat this pandemic. This review aims to unravel just a small fraction of the large global endeavors by focusing on the research performed on the main COVID-19 targets, on the computational weaponry used in identifying drugs to combat the disease, and on some of the most important directions found to contain COVID-19 or alleviating its symptoms in the absence of specific medication.

Keywords: SARS-CoV-2; deep learning; drug design; drug repurposing.; drug-target interactions; virtual screening.

Publication types

  • Review

MeSH terms

  • COVID-19*
  • Deep Learning*
  • Drug Repositioning
  • Humans
  • Pandemics
  • SARS-CoV-2