Lead Optimization for the Antiviral Drug Discovery of Coronavirus

The outbreak of novel coronavirus (SARS-CoV-2, formerly known as 2019-nCoV) has drawn global attention, prompting the urgent need to find specific and broad-spectrum antiviral drugs. With years of experience in structure-based drug design (SBDD), Creative Biostructure combines multidisciplinary drug discovery expertise to provide lead optimization services for coronavirus infection to support the discovery of effective preclinical antiviral drug candidates.

Importance of Lead Optimization in Drug Discovery

Once the most promising hit series is identified through the efforts of hit to lead, the lead optimization phase of drug discovery will be entered. Lead optimization is a crucial process for finalizing preclinical drug candidates. It is a sophisticated iterative stage in drug discovery and development. The goal of this stage is to extensively optimize the biological activity and characterization of the lead series through specialized in vitro and in vivo screening funnels. Starting with identified potential lead compounds, toxicity, efficacy, stability, bioavailability, and other pharmacokinetic parameters are investigated to improve their target specificity, selectivity, and potency. This phase can provide lead molecules of better quality, and the optimized molecules have a high probability of success in clinical development.

Lead Optimization for the Antiviral Drug Discovery of CoronavirusFigure 1. Iterative lead optimization cycle for the antiviral drug discovery of coronavirus. (Adapted from Heifetz A.; et al. 2018)

Lead Optimization Services for the Antiviral Drug Discovery of Coronavirus

Our drug discovery service team is composed of highly trained and knowledgeable pharmaceutical chemists and ADME/DMPK scientists. We will evaluate and prioritize the series of compounds entering the lead optimization stage as needed, and then carefully design strategies to optimize the performance of lead compounds to meet the criteria for preclinical drug candidates. Scientists at Creative Biostructure will develop unique strategies to increase the efficiency of this stage and minimize unnecessary tests. Our integrated ADME, toxicity, and pharmacokinetics studies make this phase more efficient and usually support the optimization of two or three lead molecules in parallel. During the stage of lead optimization, many approaches are taken to improve selectivity, potency, physicochemical and pharmacological properties of the leads, including but not limited to:

  • Molecular modeling to support the design of novel molecules and to calculate their physicochemical properties
  • Design and synthesize novel leads from scratch
  • In vitro and in vivo characterization of lead compounds
  • Improve the pharmacokinetic profile and in vivo efficacy
  • Develop the quantitative structure-activity relationship (QSAR) model
  • Confirmation based on the co-crystal structure of protein-ligand complex

The higher the quality of preclinical drug candidates, the higher the likelihood of successful entry into clinical development. Creative Biostructure provides a comprehensive set of structure-based services for the discovery of antiviral agents for treatment of coronavirus infection. If you have research needs for optimization of antiviral leads, please do not hesitate to contact us, and our customer service representative is available 24 hours a day from Monday to Sunday.

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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  • For Research Use Only. Not for use in diagnostic or therapeutic procedures.
  • For Research Use Only. Not for use in diagnostic or therapeutic procedures.
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