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Day, 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. (...) Schweizer, B. "Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test" (2009) Acta Crystallographica Section B: Structural Science. 65(2):107-125
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Abstract:

We 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crystal structures of the four systems, given only their molecular diagrams, while the recently determined but as-yet unpublished crystal structures were withheld by an independent referee.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. © 2009 International Union of Crystallography.

Registro:

Documento: Artículo
Título:Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test
Autor:Day, 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.; Schweizer, B.
Filiación:Pfizer Institute for Pharmaceutical Materials Science, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
Department of Chemistry and Biochemistry, University of Maryland, College Park, MD 20742-2021, United States
School of Pharmacy and Pharmaceutical Sciences, Purdue University, West Lafayette, IN, United States
Dipartimento di Chimica Fisica e Inorganica and INSTM-UdR, Universit di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy
University of Pune, Ganeshkhind, Pune 411007, India
School of Chemistry, University of Hyderabad, Hyderabad 500 046, India
Department of Crystal and Structural Chemistry, Utrecht University, Padualaan 8, 3584 CH Utrecht, Netherlands
Department of Biomedical Informatics, Center for High Performance Computing, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112-0190, United States
Center for High Performance Computing, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112-0190, United States
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pab. I (1428), Buenos Aires, Argentina
CRS4, Edificio 1, 09010 Pula (CA), Loc. Piscinamanna, Italy
Avant-garde Materials Simulation Deutschland GmbH, Merzhauser Strasse 177, D-79100, Germany
Institute of Pharmaceutical Innovation, University of Bradford, Bradford BD7 1DP, United Kingdom
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
Baker Laboratory of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301, United States
Institute of Inorganic and Analytical Chemistry, University of Frankfurt, Max-von-Laue-Strasse 7, D-60438 Frankfurt am Main, Germany
Organic Chemical Laboratory, ETH-Zurich, CH-8093 Zurich, Switzerland
Palabras clave:Blind test; Polymorph; Prediction; Forecasting; Molecules; Polymorphism; Testing; Blind test; Co crystals; Computational expense; Crystal structure predictions; International collaborative projects; Modelling methods; Molecular diagrams; Organic molecules; Polymorph; Prediction; Research groups; Small organic molecules; Target systems; Crystal structure; 1,3 dibromo 2 chloro 5 fluorobenzene; 1,3-dibromo-2-chloro-5-fluorobenzene; acrolein; benzothiazole derivative; fluorobenzene; N (dimethylthiocarbamoyl)benzo thiazole 2 thione; N-(dimethylthiocarbamoyl)benzo-thiazole-2-thione; thioketone; article; chemical structure; chemistry; computer simulation; crystallization; quantum theory; X ray crystallography; Acrolein; Benzothiazoles; Computer Simulation; Crystallization; Crystallography, X-Ray; Fluorobenzenes; Models, Molecular; Molecular Structure; Quantum Theory; Thiones
Año:2009
Volumen:65
Número:2
Página de inicio:107
Página de fin:125
DOI: http://dx.doi.org/10.1107/S0108768109004066
Título revista:Acta Crystallographica Section B: Structural Science
Título revista abreviado:Acta Crystallogr. Sect. B Struct. Sci.
ISSN:01087681
CODEN:ASBSD
CAS:acrolein, 107-02-8; fluorobenzene, 2367-82-0, 327-54-8, 363-72-4, 367-23-7, 372-38-3, 462-06-6, 540-36-3; 1,3-dibromo-2-chloro-5-fluorobenzene; Acrolein, 107-02-8; Benzothiazoles; Fluorobenzenes; N-(dimethylthiocarbamoyl)benzo-thiazole-2-thione; Thiones
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01087681_v65_n2_p107_Day

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Citas:

---------- APA ----------
Day, G.M., Cooper, T.G., Cruz-Cabeza, A.J., Hejczyk, K.E., Ammon, H.L., Boerrigter, S.X.M., Tan, J.S.,..., 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: Structural Science, 65(2), 107-125.
http://dx.doi.org/10.1107/S0108768109004066
---------- CHICAGO ----------
Day, G.M., Cooper, T.G., Cruz-Cabeza, A.J., Hejczyk, K.E., Ammon, H.L., Boerrigter, S.X.M., et al. "Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test" . Acta Crystallographica Section B: Structural Science 65, no. 2 (2009) : 107-125.
http://dx.doi.org/10.1107/S0108768109004066
---------- MLA ----------
Day, G.M., Cooper, T.G., Cruz-Cabeza, A.J., Hejczyk, K.E., Ammon, H.L., Boerrigter, S.X.M., et al. "Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test" . Acta Crystallographica Section B: Structural Science, vol. 65, no. 2, 2009, pp. 107-125.
http://dx.doi.org/10.1107/S0108768109004066
---------- VANCOUVER ----------
Day, G.M., Cooper, T.G., Cruz-Cabeza, A.J., Hejczyk, K.E., Ammon, H.L., Boerrigter, S.X.M., et al. Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test. Acta Crystallogr. Sect. B Struct. Sci. 2009;65(2):107-125.
http://dx.doi.org/10.1107/S0108768109004066