Evolutionary Algorithms in Crystallographic Applications

Rationalizing the Structural Properties of Bupivacaine Base—A Local Anesthetic—Directly from Powder X-Ray Diffraction Data

“…The crystal structure of bupivacaine base was solved directly from the powder X‐ray diffraction data using the Genetic Algorithm technique implemented in the program EAGER 15. This technique is based on the principles of natural evolution, and works through a combination of mating, mutation, and natural selection procedures 16–18. In this approach, trial crystal structures are generated independently of the powder diffraction data, and the quality of each trial structure is assessed from the level of agreement between its calculated powder diffraction pattern and the experimental powder diffraction pattern.…”

Polymorphism of a Novel Sodium Ion Channel Blocker

“…Recent developments in this field of research,8–10,12–14 particularly with regard to the structure solution stage of the structure determination process, have allowed considerable progress to be made in tackling structural problems when conventional single crystal X‐ray diffraction methods are not viable. The crystal structure of polymorph A was solved directly from the powder X‐ray diffraction data using the Genetic Algorithm (GA) technique, which is based on the principles of natural evolution, and works through a combination of mating, mutation, and natural selection procedures 15–17. In this approach, trial structural models are generated independently of the powder diffraction data, and the reliability of each model is assessed from comparison between its calculated powder diffraction pattern and the experimental powder diffraction pattern.…”

Powder pattern indexing using the weighted crosscorrelation and genetic algorithms

“…(3): Here f ( x ) and g ( x ) are vectors f and g with equal size k . The weighted R‐profile in the work of Harris et al7, 15 is an example of this. However, in the indexing stage only information on the positions of peaks in the calculated patterns and no information on intensities is available, so this approach is only applicable in combination with Pawley refinement.…”