Drug Design Based on X-ray Crystallography

Drug Design Based on X-ray Crystallography

Drug Design Based on X-ray Crystallography

The process of drug design largely depends on the understanding of the target and drug 3D structure. CD BioSciences focuses on the development of X-ray crystallography techniques to provide our clients with detailed structural information on the interaction of ligands with pharmacological targets. We apply this technology to the field of drug discovery to accelerate our clients' progress in drug design and improvement.


Structure-based drug design (SBDD) is a drug design method focusing on the 3D structure of ligands and targets. It is a process of designing and optimizing chemical structures to identify compounds with therapeutic potential. Having a high-resolution 3D structure of the target macromolecule is critical to this process. Among the various structural determination strategies developed, macromolecular X-ray crystallography has become the most popular strategy and is widely used in the discovery of new drugs because of its two advantages of high throughput and high resolution.

Experiments have shown that X-ray crystallography allows accurate analysis of the complex crystal structure of target macromolecules and macromolecular ligand complexes, so as to study the specific interaction between specific drugs and their protein targets at the atomic level, which is very important for the design and improvement of drugs. Over the last two decades, rapid advances in X-ray crystallography have provided the possibility of visualizing structures and greatly promoted the progress in the development of potent and selective drugs or lead compounds.

Fig.1 Graphical representation of the drug design cycle. (Maveyraud, 2020)Fig.1 Graphical representation of the drug design cycle. (Maveyraud, 2020)

Our Services

We develop the best experimental protocols for our clients based on their specific scientific needs and provide specialist X-ray crystallography services. We use this technology to provide our clients with the following services:

  • de-novo X-ray crystal structure determination of unprecedented proteins.
  • Provide detailed experimental evidence of small molecule ligand binding patterns found in crystals.
  • High throughput generation of protein-ligand complexes for SBDD.
  • Provide a detailed mapping of interaction sites and the binding patterns of hit or lead molecules to their target macromolecules.
  • Provide reliable structural information to enable effective ligand optimization.

Our Workflow

Fig 1. Graphical representation of the drug design cycle.

Service Features

  • Extensive knowledge and experience in the field of drug design.
  • Advanced software for refinement and analysis of crystal structure data.
  • Extensive industry experience in using structural data to drive the chemical design of a wide range of proteins and target classes.

CD BioSciences is a provider of a wide range of biophysical analysis services. We help our customers prepare suitable complex crystals with potential ligands and provide X-ray crystallography to characterize the 3D structure of protein-ligand complexes. If you are interested in our services, please contact us for crystallographic support for structure- and fragment-based drug discovery programs.


  1. Maveyraud, L.; Mourey, L. Protein X-ray crystallography and drug discovery. Molecules. 2020, 25(5): 1030.
For research use only, not intended for any clinical use.
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CD BioSciences is a biotechnology company focused on biophysical services. We are proficient in both chemistry and biophysics, and have a comprehensive biophysical platform containing a wide range of advanced technologies.

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