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), 168-178. (doi:10.1016/j.ijpharm.2011.03.058). (PMID:21497184).

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Description/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.

Item Type: Article
ISSNs: 0378-5173 (print)
Keywords: crystal structure prediction, solid form screening, blind tests, olymorphism, conformation, global optimization
Subjects: Q Science > QD Chemistry
R Medicine > RS Pharmacy and materia medica
Divisions: Faculty of Natural and Environmental Sciences > Chemistry > Computational Systems Chemistry
Faculty of Natural and Environmental Sciences > Chemistry > Molecular Assembly, Function & Structure
ePrint ID: 343420
Date Deposited: 08 Oct 2012 08:22
Last Modified: 27 Mar 2014 20:25
URI: http://eprints.soton.ac.uk/id/eprint/343420

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