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

Author:

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

Publisher

Elsevier BV

Subject

Pharmaceutical Science

Reference60 articles.

1. The Cambridge Structural Database: a quarter of a million crystal structures and rising;Allen;Acta Crystallogr. Sect. B,2002

2. Comparison of conformer distributions in the crystalline state with conformational energies calculated by ab-initio techniques;Allen;J. Comput. Aided Mol. Des.,1996

3. Arlin, J.B., Price, L.S., Price, S.L., Florence, A.F. A strategy for producing predicted polymorphs: catemeric carbamezapine form V. Chem. Commun., submitted for publication.

4. Bardwell, D.A., Adjiman, C.S., Ammon, H.L., Arnautova, E.A., Bartashevich, E., Boerrigter, S.X.M., Braun, D.E., Cruz-Cabeza, A.J., Day, G.M., Della Valle, R.G., Desiraju, G.R., van Eijck, B.P., Facelli, J.C., Ferraro, M.B., Grillo, D., Habgood, M., Hofmann, D.W.M., Hofmann, F., Jose, J., Karamertzanis, P.G., Kazantsev, A.V., Kendrick, J., Kuleshova, L.N., Leusen, F.J.J., Maleev, A., Misquitta, A.J., Mohamed, S., Needs, R.J., Neumann, M.A., Nikylov, D., Orendt, A.M., Pal, R., Pantelides, C.C., Pickard, C.J., Price, L.S., Price, S.L., Scheraga, H. A., van de Streek, J., Thakur, T.S., Tiwari, S., Venuti, E., Zhitkov, I. Towards crystal structure prediction of pharmaceutically relevant molecules—a report on the fifth blind test. Acta Crystallogr., Sect. B, in preparation.

5. The observed and energetically feasible crystal structures of 5-substituted uracils;Barnett;New J. Chem.,2008

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