Hit to Lead for the Antiviral Drug Discovery of Coronavirus

Hit to Lead for the Antiviral Drug Discovery of Coronavirus

At present, the drug research for treating Coronavirus Disease 2019 (COVID-19) has just started, and there is a lack of selective therapeutic drugs in clinical practice. It is urgent to find and develop new treatment methods and drugs. In the face of urgent outbreaks, it is an efficient strategy to screen potential drug candidates from old drugs that are already on the market or from active molecules in clinical trials. Considering the threat of coronavirus infection to humans, we should not only actively seek specific antiviral drugs, but also promote the development of new broad-spectrum anti-coronavirus drugs. After hit identification, Creative Biostructure provides a full range of hit-to-lead services to support your antiviral drug discovery project against coronavirus infection.

Importance of Hit to Lead Phase in Drug Discovery

After identifying the compounds that demonstrated promising activity against the target (known as hit) through primary screening, it is necessary to perform a more in-depth characterization of these compounds to study their effects, biophysical characteristics, and cellular activities. And this stage is termed as hit-to-lead. The hit to lead phase is a critical stage of the drug discovery program, which aims to rapidly evaluate many hit clusters through limited structure-activity relationship (SAR) studies and select the most promising hit clusters to identify attractive ones to enter the stage of lead optimization. The molecules after the hit-to-lead phase are the most likely potential lead compounds, which with enhanced potency, reduced off-target activity, and predicted physiochemical/metabolic properties of reasonable in vivo pharmacokinetics. They are eligible for the next phase, lead optimization.

Hit to Lead for the Antiviral Drug Discovery of CoronavirusFigure 1. Hit to Lead Phase. (Adapted from Heifetz A.; et al. 2018)

Hit to Lead Services for the Antiviral Drug Discovery of Coronavirus

Whether your antiviral research focuses on developing small molecules, peptides, or other biologics, Creative Biostructure ensures that the performance of your initial hit molecules is significantly improved to meet the criteria required to enter the lead optimization phase. With biochemical, biophysical and cell-based assays, we can conduct a comprehensive test of each molecule. According to customer requirements, our services can meet one or more of the following objectives:

  • Ranking of hits and clustering of hit series identified through primary screening
  • Increasing hit potency and selectivity and improving drug-like properties
  • Applying computer-assisted drug design (CADD) to investigate scaffold hopping and pharmacophore
  • Preforming studies of chemical amenability and mode of action (MOA)
  • Designing and chemical synthesis for hit expansion
  • Early assessment and initial improvement of ADME properties
  • Intellectual property (IP) assessment

By using a parallel evaluation approach, the process of hit to lead can be accelerated. Through this phase, the range of compounds requiring further optimization is narrowed. After discussions with the customer, scientists at Creative Biostructure will ultimately determine whether these hits are suitable for subsequent optimization studies. Our customer service representative is available 24 hours a day from Monday to Sunday. If you have any questions, please feel free to contact us.

Contact us to discuss your project!


  1. Heifetz A.; et al. Computational methods used in hit-to-lead and lead optimization stages of structure-based drug discovery. Computational Methods for GPCR Drug Discovery. Humana Press, New York, NY, 2018: 375-394.

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