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Structure-based drug design

Protein crystallography for macromolecular structure

It has been estimated that SBDD can reduce the cost from target identification to investigational new drug (IND) filing by 50%. The technique requires a high-resolution 3D structure of the inhibitor bound to the target obtained using X-ray crystallography. Once the structure is obtained, the interactions between the inhibitor and the active site of the target are analyzed. Improved inhibitors result from this analysis, resulting in a shortening of the lead optimization process.

In medicine, biotechnology and pharmacology, drug discovery is the process by which drugs are discovered and designed. In the recent past, most drugs have been discovered either by identifying the active ingredient from traditional remedies or by serendipitous discovery. A new approach, using so-called "rational drug design", has been to understand how disease and infection are controlled at the molecular and physiological level and to target specific entities based on this knowledge. Given this importance, Rigaku has been at the forefront in the development of single crystal diffraction for both macromolecular and small molecule structure determination. Our products range from automated crystallization and crystal imaging through crystal diffraction screening and high-resolution data collection systems to 3D structure refinement and imaging software.

Structure-based drug design

Rigaku recommends the following systems:


  • Fast, flexible single crystal X-ray diffractometer with the latest generation sources and HPC X-ray detectors, perfect for any crystallography lab.

  • Single crystal X-ray diffractometer with high-flux microfocus rotating anode X-ray generator

  • Versatile and high-flux dual-wavelength (DW) X-ray diffractometer with HPC X-ray detector for multipurpose diffraction experiments

  • User-inspired data collection and data processing software for small molecule and protein crystallography.

  • Automated crystal transport, orientation and retrieval robot

  • PILATUS3 R hybrid pixel array detector (HPAD) for X-ray crystallography

  • Single crystal X-ray diffractometer with custom enclosure and flexibility for easy integration of accessory components

  • High resolution X-ray detectors for X-ray diffractometers from DECTRIS