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dc.contributor.authorDay, G.M.
dc.contributor.authorCooper, T.G.
dc.contributor.authorCruz-Cabeza, A.
dc.contributor.authorHejczyk, K.E.
dc.contributor.authorAmmon, H.L.
dc.contributor.authorBoerrigter, S.X.M.
dc.contributor.authorTan, J.S.
dc.contributor.authorDella Valle, R.G.
dc.contributor.authorVenuti, E.
dc.contributor.authorJose, J.
dc.contributor.authorGadre, S.R.
dc.contributor.authorDesiraju, G.R.
dc.contributor.authorThakur, T.S.
dc.contributor.authorvan Eijck, B.P.
dc.contributor.authorFacelli, J.C.
dc.contributor.authorBazterra, V.E.
dc.contributor.authorFerraro, M.B.
dc.contributor.authorHofmann, D.W.M.
dc.contributor.authorNeumann, M.A.
dc.contributor.authorLeusen, Frank J.J.
dc.contributor.authorKendrick, John
dc.contributor.authorPrice, S.L.
dc.contributor.authorMisquitta, A.J.
dc.contributor.authorKaramertzanis, P.G.
dc.contributor.authorWelch, G.W.A.
dc.contributor.authorScheraga, H.A.
dc.contributor.authorArnautova, Y.A.
dc.contributor.authorSchmidt, M.U.
dc.contributor.authorvan de Streek, J.
dc.contributor.authorWolf, A.K.
dc.contributor.authorSchweizer, B.
dc.date.accessioned2011-01-20T17:00:46Z
dc.date.available2011-01-20T17:00:46Z
dc.date.issued01/04/2009
dc.identifier.citationDay, G. M., Cooper, T. G., Cruz-Cabeza, A. J., Hejczyk, K. E., Ammon, H. L., Boerrigter, S. X. M., Tan, J. S., Della Valle, R. G., Venuti, E., Jose, J., Gadre, S. R., Desiraju, G. R., Thakur, T. S., Van Eijck, B. P., Facelli, J. C., Bazterra, V. E., Ferraro, M. B., Hofmann, D. W. M., Neumann, M. A., Leusen, F. J. J., Kendrick, J., Price, S. L., Misquitta, A. J., Karamertzanis, P. G., Welch, G. W. A., Scheraga, H. A., Arnautova, Y. A., Schmidt, M. U., Van De Streek, J., Wolf, A. K. and Schweizer, B. (2009). Significant progress in predicting the crystal structures of small organic molecules ¿ a report on the fourth blind test. Acta Crystallographica Section B, 65: 107¿125. doi: 10.1107/S0108768109004066 Acta Cryst. (2009). B65, 107-125en
dc.identifier.urihttp://hdl.handle.net/10454/4748
dc.descriptionnoen
dc.description.abstractWe report on the organization and outcome of the fourth blind test of crystal structure prediction, an international collaborative project organized to evaluate the present state in computational methods of predicting the crystal structures of small organic molecules. There were 14 research groups which took part, using a variety of methods to generate and rank the most likely crystal structures for four target systems: three single-component crystal structures and a 1:1 cocrystal. Participants were challenged to predict the crystal structures of the four systems, given only their molecular diagrams, while the recently determined but as-yet unpublished crystal structures were withheld by an independent referee. Three predictions were allowed for each system. The results demonstrate a dramatic improvement in rates of success over previous blind tests; in total, there were 13 successful predictions and, for each of the four targets, at least two groups correctly predicted the observed crystal structure. The successes include one participating group who correctly predicted all four crystal structures as their first ranked choice, albeit at a considerable computational expense. The results reflect important improvements in modelling methods and suggest that, at least for the small and fairly rigid types of molecules included in this blind test, such calculations can be constructively applied to help understand crystallization and polymorphism of organic molecules.en
dc.language.isoenen
dc.publisherInternational Union of Crystallographyen
dc.relation.isreferencedbyhttp://dx.doi.org/10.1107/S0108768109004066en
dc.subjectCrystal Structure Predictionen
dc.subjectBlind testen
dc.subjectPolymorphen
dc.subjectModelling methodsen
dc.subjectPolymorphismen
dc.titleSignificant progress in predicting the crystal structures of small organic molecules ¿ a report on the fourth blind test.en
dc.status.refereedYesen
dc.typeArticleen
dc.identifier.JournalTitleActa Cryst. (2009). B65, 107-125en


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