Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test
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 w...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01087681_v65_n2_p107_Day |
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todo:paper_01087681_v65_n2_p107_Day2023-10-03T14:57:58Z Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test 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. 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 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. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Bazterra, V.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01087681_v65_n2_p107_Day |
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Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 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. Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
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. |
| author_facet |
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. |
| author_sort |
Day, G.M. |
| title |
Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test |
| title_short |
Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test |
| title_full |
Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test |
| title_fullStr |
Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test |
| title_full_unstemmed |
Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test |
| title_sort |
significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test |
| url |
http://hdl.handle.net/20.500.12110/paper_01087681_v65_n2_p107_Day |
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