Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
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.
crystal structure prediction, solid form screening, blind tests, olymorphism, conformation, global optimization
168-178
Kazantsev, Andrei V.
9c59e3a3-84fa-499a-ad87-5928174d59f4
Karamertzanis, Panagiotis G.
1b376223-33ec-4e35-87bc-1c4e39959580
Adjiman, Claire S.
f29d1eb0-66e7-4019-9b22-763e10e39e45
Pantelides, Constantinos C.
e492bb17-7b93-4493-9b13-1de3cc042137
Price, Sarah L.
ab33d469-c548-4a15-918f-b0614ce6129a
Galek, Peter T.A.
cda68a1d-69e4-4f36-b496-ed42134d31f2
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Cruz-Cabeza, Aurora J.
6992b540-1934-4172-9655-7fcee52439ba
14 October 2011
Kazantsev, Andrei V.
9c59e3a3-84fa-499a-ad87-5928174d59f4
Karamertzanis, Panagiotis G.
1b376223-33ec-4e35-87bc-1c4e39959580
Adjiman, Claire S.
f29d1eb0-66e7-4019-9b22-763e10e39e45
Pantelides, Constantinos C.
e492bb17-7b93-4493-9b13-1de3cc042137
Price, Sarah L.
ab33d469-c548-4a15-918f-b0614ce6129a
Galek, Peter T.A.
cda68a1d-69e4-4f36-b496-ed42134d31f2
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Cruz-Cabeza, Aurora J.
6992b540-1934-4172-9655-7fcee52439ba
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), .
(doi:10.1016/j.ijpharm.2011.03.058).
(PMID:21497184)
Abstract
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.
This record has no associated files available for download.
More information
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
Identifiers
Local EPrints ID: 343420
URI: http://eprints.soton.ac.uk/id/eprint/343420
ISSN: 0378-5173
PURE UUID: 835c919d-564b-4667-9baf-db026480a99c
Catalogue record
Date deposited: 08 Oct 2012 08:22
Last modified: 15 Mar 2024 03:44
Export record
Altmetrics
Contributors
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:
Aurora J. Cruz-Cabeza
Download statistics
Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.
View more statistics
