Determination of absolute structure using Bayesian statistics on Bijvoet differences

  • Rob W. W. Hooft, Leo H. Straver, Anthony L. Spek
  • Journal of Applied Crystallography, January 2008, International Union of Crystallography
  • DOI: 10.1107/s0021889807059870

Determine the absolute structure of C-H-N-O containing crystal structures with confidence

What is it about?

For crystal structures containing no atoms heavier than oxygen, it has been very difficult to determine the absolute configuration. The statistical methods described in this paper, using ALL measure data points and no extra parameters or choices, make it possible to do this anyway. The only thing needed is a complete data set including Bijvoet pairs. The method presented calculates the likelihood that the assignment is correct, depending on the accuracy of the measurements.

Why is it important?

Many drug molecules considered by pharmaceutical companies do not contain atoms heavier than oxygen. Determining the (required!) absolute structure of such compounds has sometimes be a barrier to development of new pharmaceuticals. This has now become much easier, potentially speeding up the development process by multiple months.

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The following have contributed to this page: Rob Hooft