Examples of successful crystal structure prediction: polymorphs of primidone and progesterone.
The field of crystal structure prediction and its potential value to the pharmaceutical industry is described. The process of structure prediction employed here is summarized and the results of its application to primidone and progesterone are reported. It is shown that the process successfully generates the known polymorphs of these molecules, starting from the molecular structure alone. Observations related to the application of the structure prediction process are reported.
Payne
R S
RS
Zeneca Pharmaceuticals, Hurdsfield Industrial Estate, Macclesfield, Cheshire, UK.
Roberts
R J
RJ
Rowe
R C
RC
Docherty
R
R
D003460:Crystallization; D008956:Models, Chemical; D011324:Primidone / Q000737:chemistry*; D011374:Progesterone / Q000737:chemistry*
D011324:Primidone; D011374:Progesterone