Structure-Based Drug Discovery

Structure-Based Drug Discovery

BOC Sciences provides structure-based drug discovery services to support customers' R&D projects and improve R&D efficiency.

Why is structure-based drug discovery needed?

With the development of biomolecular structure determination methods, the three-dimensional structure of proteins has been analyzed, molecular structure information has been applied to drug discovery, and the efficiency of drug development has been improved. The development of structural biology has enabled people to better understand the structure and action sites of drug target proteins, and the structure-based drug discovery strategy has begun to take shape.

Later, the establishment of the human gene map provided a clear direction and specific targets for the development of new drugs. After discovering and identifying targets for new drug development, researchers usually use high-throughput screening, DNA-encoded compound library screening and other methods to find hit compounds, and later determine candidate compounds through various optimization methods.

In the early stage of research and development, in the absence of crystal structure information, researchers often need to spend a lot of time and energy on compound synthesis after compound screening, and use synthetic compounds to conduct a large number of biological tests to establish structure-activity relationships (SAR). However, once the crystal structure is obtained through structural biology techniques, researchers can use the known structure of the target protein as a way to discover new hit compounds, thereby quickly establishing the structure-activity relationship of the compound, reducing the number and time of compound synthesis, and reducing research and development costs and risks.

Our advantages

  • Advanced Structural Analysis Techniques
  • Diverse Screening Libraries
  • Multi-level calculation methods
  • Professional Laboratory Resources

Why choose us?

Relying on structural biology methods, BOC Sciences has built a structure-based drug discovery platform, focusing on improving the efficiency of new drug research and development, and providing comprehensive services such as target verification and compound library screening to global customers. Our dedicated team can apply structure-based drug discovery techniques and use structural data for hit identification, hit-to-lead and lead optimization at all stages of a drug development project.

  • We obtain the structural information of the target protein through a series of methods such as protein production, X-ray crystal diffraction and cryo-electron microscopy. We use structural data to predict and optimize the binding mode of the compound in the protein structure and estimate the affinity of the ligand for the target protein. If there is no structural data, we can perform homology modeling based on the sequence information of the target and the structure of the same histone to construct the 3D structure of the target protein providing strong support for structure-based drug discovery.
  • Fragment-based drug discovery is a further complement to structure-based drug discovery. Although compound fragments have weak binding interactions with target proteins, they can be structurally understood by a variety of techniques and exhibit high "ligand efficiency", providing a good starting point for structure-based drug discovery.
  • Relying on professional computational techniques for structure-based drug design, we can use all available structural data to help clients further advance drug development projects.

Technical process

Technical process

If you have questions about our services at any time, just give us a call or send us an email at . We will do all we can to meet your needs.

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