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Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

Kazantsev, Andrei V., Karamertzanis, Panagiotis G., Adjiman, Claire S., Pantelides, Constantinos C., Price, Sarah L., Galek, Peter T.A., Day, Graeme M. and Cruz-Cabeza, Aurora J. (2011) Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction [in special issue: A priori Performance Predictions] International Journal of Pharmaceutics, 418, (2), pp. 168-178. (doi:10.1016/j.ijpharm.2011.03.058). (PMID:21497184).

Record type: Article


The range of target structures in the fifth international blind test of crystal structure prediction was extended to include a highly flexible molecule, (benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate, as a challenge representative of modern pharmaceuticals. Two of the groups participating in the blind test independently predicted the correct structure. The methods they used are described and contrasted, and the implications of the capability to tackle molecules of this complexity are discussed.

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e-pub ahead of print date: 8 April 2011
Published date: 14 October 2011
Keywords: crystal structure prediction, solid form screening, blind tests, olymorphism, conformation, global optimization
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry


Local EPrints ID: 343420
ISSN: 0378-5173
PURE UUID: 835c919d-564b-4667-9baf-db026480a99c
ORCID for Graeme M. Day: ORCID iD

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Date deposited: 08 Oct 2012 08:22
Last modified: 18 Jul 2017 05:22

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Author: Andrei V. Kazantsev
Author: Panagiotis G. Karamertzanis
Author: Claire S. Adjiman
Author: Constantinos C. Pantelides
Author: Sarah L. Price
Author: Peter T.A. Galek
Author: Graeme M. Day ORCID iD
Author: Aurora J. Cruz-Cabeza

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