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 gene...

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Bibliographic Details
Published inInternational journal of pharmaceutics Vol. 177; no. 2; pp. 231 - 245
Main Authors Payne, R.S., Roberts, R.J., Rowe, R.C., Docherty, R.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 25.01.1999
Elsevier
Subjects
Biological and medical sciences
Crystal structure prediction
Crystallization
General pharmacology
Medical sciences
Models, Chemical
Pharmacology. Drug treatments
Physicochemical properties. Structure-activity relationships
Polymorph selection
Polymorphism
Primidone - chemistry
Progesterone - chemistry
Polymorph selection
Crystal structure prediction
Polymorphism
Investigation method
Primidone
Pyrimidine derivatives
Anticonvulsant
Progesterone
Forecast model
Crystalline state
Progestagen
Physical structure
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Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0378-5173
1873-3476
DOI:10.1016/S0378-5173(98)00348-2