Lead compounds can have certain defects, such as insufficient activity, unstable chemical structure, high toxicity, poor selectivity, unreasonable pharmacokinetic properties, and so on. Therefore, the lead compound needs to be chemically modified and further optimized to develop it into an ideal drug. This process is called the optimization of the lead compound.


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Lead Optimization is an extremely important stage during new drug development, and it is also a complex multivariate optimization process. At this stage, the chemical structure of the lead compound is modified to further improve its selectivity, physicochemical properties, pharmacokinetics and toxicological properties while maintaining its biological activity. After which, a safe, effective and valuable preclinical candidate compound (PCC) is obtained. The development of new drugs generally requires a lot of resources and time, so it is vital to introduce efficient optimization methods.

Common methods for optimizing lead compounds mainly include (1) The general method: splitting, splicing to generate twin drugs, local modification including switching ring, homologous transformation, introducing ethylenic bond, large group, changing the electrical property of the group. (2) The principle of bioelectronics isometric. (3) The principle of a prodrug. (4) Soft medicine and hard medicine. (5) Quantitative structure-activity relationship research. (6) Three-dimensional quantitative structure-activity relationship and computer-aided drug design.

Creative Bioarray can provide you with a one-stop lead compound optimization service.

  • Generate homoskeletal molecules with novel structures
  • Accurately predict the physical and chemical properties of new molecules and drug properties
  • Accurately predict new molecule's binding activity to the target

Project Process

From target verification to lead compound optimization and candidate drug screening, Creative Bioarray provides customers with comprehensive drug development services with its professional knowledge and experience. We have a wide range of service capabilities and can provide a full range of support for single projects and integrated projects in chemistry, biology, DMPK and pharmacology.

Project Process

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