Can computed crystal energy landscapes help understand pharmaceutical solids?

Computational crystal structure prediction (CSP) methods can now be applied to the smaller pharmaceutical molecules currently in drug development. We review the recent uses of computed crystal energy landscapes for pharmaceuticals, concentrating on examples where they have been used in collaboration...

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Veröffentlicht in:Chemical communications (Cambridge, England) England), 2016-01, Vol.52 (44), p.765-777
Hauptverfasser: Price, Sarah L, Braun, Doris E, Reutzel-Edens, Susan M
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Sprache:eng
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Zusammenfassung:Computational crystal structure prediction (CSP) methods can now be applied to the smaller pharmaceutical molecules currently in drug development. We review the recent uses of computed crystal energy landscapes for pharmaceuticals, concentrating on examples where they have been used in collaboration with industrial-style experimental solid form screening. There is a strong complementarity in aiding experiment to find and characterise practically important solid forms and understanding the nature of the solid form landscape. Case studies illustrate how crystal structure prediction calculations can complement industrial solid form screening.
ISSN:1359-7345
1364-548X
1364-548X
DOI:10.1039/c6cc00721j