Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test

Autores: Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; Van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta Beatriz; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; Van De Streek, Jacco; Wolf, Alexandra K.; Schweizer, Bernd
Año de publicación: 2009
Idioma: inglés
Tipo de recurso: artículo
Estado: versión publicada
Descripción: 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crystal structures of the four systems, given only their molecular diagrams, while the recently determined but as-yet unpublished crystal structures were withheld by an independent referee.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: Day, Graeme M.. University of Cambridge; Estados Unidos
Fil: Cooper, Timothy G.. University of Cambridge; Estados Unidos
Fil: Cruz-Cabeza, Aurora J.. University of Cambridge; Estados Unidos
Fil: Hejczyk, Katarzyna E.. University of Cambridge; Estados Unidos
Fil: Ammon, Herman L.. University of Maryland; Estados Unidos
Fil: Boerrigter, Stephan X. M.. Purdue University; Estados Unidos
Fil: Tan, Jeffrey S.. Purdue University; Estados Unidos
Fil: Della Valle, Raffaele G.. Universidad de Bologna; Italia
Fil: Venuti, Elisabetta. Universidad de Bologna; Italia
Fil: Jose, Jovan. Savitribai Phule Pune University; India
Fil: Gadre, Shridhar R.. Savitribai Phule Pune University; India
Fil: Desiraju, Gautam R.. University Of Hyderabad; India
Fil: Thakur, Tejender S.. University Of Hyderabad; India
Fil: Van Eijck, Bouke P.. Utrecht University; Países Bajos. University of Utrecht; Países Bajos
Fil: Facelli, Julio C.. University of Utah; Estados Unidos
Fil: Bazterra, Victor E.. University of Utah; Estados Unidos
Fil: Ferraro, Marta Beatriz. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Neumann, Marcus A.. Avant-garde Materials Simulation;
Fil: Leusen, Frank J. J.. University Of Bradford;
Fil: Kendrick, John. University Of Bradford;
Fil: Price, Sarah L.. Colegio Universitario de Londres; Reino Unido
Fil: Misquitta, Alston J.. University of Cambridge; Estados Unidos. Colegio Universitario de Londres; Reino Unido
Fil: Karamertzanis, Panagiotis G.. Colegio Universitario de Londres; Reino Unido
Fil: Welch, Gareth W. A.. Colegio Universitario de Londres; Reino Unido
Fil: Scheraga, Harold A.. Cornell University; Estados Unidos
Fil: Arnautova, Yelena A.. Cornell University; Estados Unidos
Fil: Schmidt, Martin U.. Goethe Universitat Frankfurt; Alemania
Fil: Van De Streek, Jacco. Goethe Universitat Frankfurt; Alemania
Fil: Wolf, Alexandra K.. Goethe Universitat Frankfurt; Alemania
Fil: Schweizer, Bernd. Eth Zurich;
Materia: BLIND TEST
POLYMORPH
PREDICTION
Nivel de accesibilidad: acceso abierto
Condiciones de uso: https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
Institución: Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador: oai:ri.conicet.gov.ar:11336/66969

Acceder

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network_acronym_str	CONICETDig
repository_id_str	3498
network_name_str	CONICET Digital (CONICET)
spelling	Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind testDay, Graeme M.Cooper, Timothy G.Cruz-Cabeza, Aurora J.Hejczyk, Katarzyna E.Ammon, Herman L.Boerrigter, Stephan X. M.Tan, Jeffrey S.Della Valle, Raffaele G.Venuti, ElisabettaJose, JovanGadre, Shridhar R.Desiraju, Gautam R.Thakur, Tejender S.Van Eijck, Bouke P.Facelli, Julio C.Bazterra, Victor E.Ferraro, Marta BeatrizNeumann, Marcus A.Leusen, Frank J. J.Kendrick, JohnPrice, Sarah L.Misquitta, Alston J.Karamertzanis, Panagiotis G.Welch, Gareth W. A.Scheraga, Harold A.Arnautova, Yelena A.Schmidt, Martin U.Van De Streek, JaccoWolf, Alexandra K.Schweizer, BerndBLIND TESTPOLYMORPHPREDICTIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We 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: Day, Graeme M.. University of Cambridge; Estados UnidosFil: Cooper, Timothy G.. University of Cambridge; Estados UnidosFil: Cruz-Cabeza, Aurora J.. University of Cambridge; Estados UnidosFil: Hejczyk, Katarzyna E.. University of Cambridge; Estados UnidosFil: Ammon, Herman L.. University of Maryland; Estados UnidosFil: Boerrigter, Stephan X. M.. Purdue University; Estados UnidosFil: Tan, Jeffrey S.. Purdue University; Estados UnidosFil: Della Valle, Raffaele G.. Universidad de Bologna; ItaliaFil: Venuti, Elisabetta. Universidad de Bologna; ItaliaFil: Jose, Jovan. Savitribai Phule Pune University; IndiaFil: Gadre, Shridhar R.. Savitribai Phule Pune University; IndiaFil: Desiraju, Gautam R.. University Of Hyderabad; IndiaFil: Thakur, Tejender S.. University Of Hyderabad; IndiaFil: Van Eijck, Bouke P.. Utrecht University; Países Bajos. University of Utrecht; Países BajosFil: Facelli, Julio C.. University of Utah; Estados UnidosFil: Bazterra, Victor E.. University of Utah; Estados UnidosFil: Ferraro, Marta Beatriz. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Neumann, Marcus A.. Avant-garde Materials Simulation;Fil: Leusen, Frank J. J.. University Of Bradford;Fil: Kendrick, John. University Of Bradford;Fil: Price, Sarah L.. Colegio Universitario de Londres; Reino UnidoFil: Misquitta, Alston J.. University of Cambridge; Estados Unidos. Colegio Universitario de Londres; Reino UnidoFil: Karamertzanis, Panagiotis G.. Colegio Universitario de Londres; Reino UnidoFil: Welch, Gareth W. A.. Colegio Universitario de Londres; Reino UnidoFil: Scheraga, Harold A.. Cornell University; Estados UnidosFil: Arnautova, Yelena A.. Cornell University; Estados UnidosFil: Schmidt, Martin U.. Goethe Universitat Frankfurt; AlemaniaFil: Van De Streek, Jacco. Goethe Universitat Frankfurt; AlemaniaFil: Wolf, Alexandra K.. Goethe Universitat Frankfurt; AlemaniaFil: Schweizer, Bernd. Eth Zurich;Wiley Blackwell Publishing, Inc2009-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/66969Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; et al.; Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test; Wiley Blackwell Publishing, Inc; Acta Crystallographica Section B-Structural Science; 65; 2; 2-2009; 107-1250108-7681CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1107/S0108768109004066info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:42:57Zoai:ri.conicet.gov.ar:11336/66969instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:42:57.663CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv	Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test
title	Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test
spellingShingle	Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test Day, Graeme M. BLIND TEST POLYMORPH PREDICTION
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
dc.creator.none.fl_str_mv	Day, Graeme M. Cooper, Timothy G. Cruz-Cabeza, Aurora J. Hejczyk, Katarzyna E. Ammon, Herman L. Boerrigter, Stephan X. M. Tan, Jeffrey S. Della Valle, Raffaele G. Venuti, Elisabetta Jose, Jovan Gadre, Shridhar R. Desiraju, Gautam R. Thakur, Tejender S. Van Eijck, Bouke P. Facelli, Julio C. Bazterra, Victor E. Ferraro, Marta Beatriz Neumann, Marcus A. Leusen, Frank J. J. Kendrick, John Price, Sarah L. Misquitta, Alston J. Karamertzanis, Panagiotis G. Welch, Gareth W. A. Scheraga, Harold A. Arnautova, Yelena A. Schmidt, Martin U. Van De Streek, Jacco Wolf, Alexandra K. Schweizer, Bernd
author	Day, Graeme M.
author_facet	Day, Graeme M. Cooper, Timothy G. Cruz-Cabeza, Aurora J. Hejczyk, Katarzyna E. Ammon, Herman L. Boerrigter, Stephan X. M. Tan, Jeffrey S. Della Valle, Raffaele G. Venuti, Elisabetta Jose, Jovan Gadre, Shridhar R. Desiraju, Gautam R. Thakur, Tejender S. Van Eijck, Bouke P. Facelli, Julio C. Bazterra, Victor E. Ferraro, Marta Beatriz Neumann, Marcus A. Leusen, Frank J. J. Kendrick, John Price, Sarah L. Misquitta, Alston J. Karamertzanis, Panagiotis G. Welch, Gareth W. A. Scheraga, Harold A. Arnautova, Yelena A. Schmidt, Martin U. Van De Streek, Jacco Wolf, Alexandra K. Schweizer, Bernd
author_role	author
author2	Cooper, Timothy G. Cruz-Cabeza, Aurora J. Hejczyk, Katarzyna E. Ammon, Herman L. Boerrigter, Stephan X. M. Tan, Jeffrey S. Della Valle, Raffaele G. Venuti, Elisabetta Jose, Jovan Gadre, Shridhar R. Desiraju, Gautam R. Thakur, Tejender S. Van Eijck, Bouke P. Facelli, Julio C. Bazterra, Victor E. Ferraro, Marta Beatriz Neumann, Marcus A. Leusen, Frank J. J. Kendrick, John Price, Sarah L. Misquitta, Alston J. Karamertzanis, Panagiotis G. Welch, Gareth W. A. Scheraga, Harold A. Arnautova, Yelena A. Schmidt, Martin U. Van De Streek, Jacco Wolf, Alexandra K. Schweizer, Bernd
author2_role	author author author author author author author author author author author author author author author author author author author author author author author author author author author author author
dc.subject.none.fl_str_mv	BLIND TEST POLYMORPH PREDICTION
topic	BLIND TEST POLYMORPH PREDICTION
purl_subject.fl_str_mv	https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv	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: Day, Graeme M.. University of Cambridge; Estados Unidos Fil: Cooper, Timothy G.. University of Cambridge; Estados Unidos Fil: Cruz-Cabeza, Aurora J.. University of Cambridge; Estados Unidos Fil: Hejczyk, Katarzyna E.. University of Cambridge; Estados Unidos Fil: Ammon, Herman L.. University of Maryland; Estados Unidos Fil: Boerrigter, Stephan X. M.. Purdue University; Estados Unidos Fil: Tan, Jeffrey S.. Purdue University; Estados Unidos Fil: Della Valle, Raffaele G.. Universidad de Bologna; Italia Fil: Venuti, Elisabetta. Universidad de Bologna; Italia Fil: Jose, Jovan. Savitribai Phule Pune University; India Fil: Gadre, Shridhar R.. Savitribai Phule Pune University; India Fil: Desiraju, Gautam R.. University Of Hyderabad; India Fil: Thakur, Tejender S.. University Of Hyderabad; India Fil: Van Eijck, Bouke P.. Utrecht University; Países Bajos. University of Utrecht; Países Bajos Fil: Facelli, Julio C.. University of Utah; Estados Unidos Fil: Bazterra, Victor E.. University of Utah; Estados Unidos Fil: Ferraro, Marta Beatriz. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina Fil: Neumann, Marcus A.. Avant-garde Materials Simulation; Fil: Leusen, Frank J. J.. University Of Bradford; Fil: Kendrick, John. University Of Bradford; Fil: Price, Sarah L.. Colegio Universitario de Londres; Reino Unido Fil: Misquitta, Alston J.. University of Cambridge; Estados Unidos. Colegio Universitario de Londres; Reino Unido Fil: Karamertzanis, Panagiotis G.. Colegio Universitario de Londres; Reino Unido Fil: Welch, Gareth W. A.. Colegio Universitario de Londres; Reino Unido Fil: Scheraga, Harold A.. Cornell University; Estados Unidos Fil: Arnautova, Yelena A.. Cornell University; Estados Unidos Fil: Schmidt, Martin U.. Goethe Universitat Frankfurt; Alemania Fil: Van De Streek, Jacco. Goethe Universitat Frankfurt; Alemania Fil: Wolf, Alexandra K.. Goethe Universitat Frankfurt; Alemania Fil: Schweizer, Bernd. Eth Zurich;
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.
publishDate	2009
dc.date.none.fl_str_mv	2009-02
dc.type.none.fl_str_mv	info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo
format	article
status_str	publishedVersion
dc.identifier.none.fl_str_mv	http://hdl.handle.net/11336/66969 Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; et al.; Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test; Wiley Blackwell Publishing, Inc; Acta Crystallographica Section B-Structural Science; 65; 2; 2-2009; 107-125 0108-7681 CONICET Digital CONICET
url	http://hdl.handle.net/11336/66969
identifier_str_mv	Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; et al.; Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test; Wiley Blackwell Publishing, Inc; Acta Crystallographica Section B-Structural Science; 65; 2; 2-2009; 107-125 0108-7681 CONICET Digital CONICET
dc.language.none.fl_str_mv	eng
language	eng
dc.relation.none.fl_str_mv	info:eu-repo/semantics/altIdentifier/doi/10.1107/S0108768109004066
dc.rights.none.fl_str_mv	info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
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dc.publisher.none.fl_str_mv	Wiley Blackwell Publishing, Inc
publisher.none.fl_str_mv	Wiley Blackwell Publishing, Inc
dc.source.none.fl_str_mv	reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str	CONICET Digital (CONICET)
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instname_str	Consejo Nacional de Investigaciones Científicas y Técnicas
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repository.mail.fl_str_mv	dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test

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