title: Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
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crystal structures of the four systems, given only their molecular diagrams, while the recently determined but as-yet unpublished crystal structures were withheld by an independent referee.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.
authors.affiliation: The Pfizer Institute for Pharmaceutical Materials Science, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England. gmd27@cam.ac.uk
authors.forename: Graeme M
authors.initials: GM
authors.lastname: Day
authors.forename: Timothy G
authors.initials: TG
authors.lastname: Cooper
authors.forename: Aurora J
authors.initials: AJ
authors.lastname: Cruz-Cabeza
authors.forename: Katarzyna E
authors.initials: KE
authors.lastname: Hejczyk
authors.forename: Herman L
authors.initials: HL
authors.lastname: Ammon
authors.forename: Stephan X M
authors.initials: SX
authors.lastname: Boerrigter
authors.forename: Jeffrey S
authors.initials: JS
authors.lastname: Tan
authors.forename: Raffaele G
authors.initials: RG
authors.lastname: Della Valle
authors.forename: Elisabetta
authors.initials: E
authors.lastname: Venuti
authors.forename: Jovan
authors.initials: J
authors.lastname: Jose
authors.forename: Shridhar R
authors.initials: SR
authors.lastname: Gadre
authors.forename: Gautam R
authors.initials: GR
authors.lastname: Desiraju
authors.forename: Tejender S
authors.initials: TS
authors.lastname: Thakur
authors.forename: Bouke P
authors.initials: BP
authors.lastname: van Eijck
authors.forename: Julio C
authors.initials: JC
authors.lastname: Facelli
authors.forename: Victor E
authors.initials: VE
authors.lastname: Bazterra
authors.forename: Marta B
authors.initials: MB
authors.lastname: Ferraro
authors.forename: Detlef W M
authors.initials: DW
authors.lastname: Hofmann
authors.forename: Marcus A
authors.initials: MA
authors.lastname: Neumann
authors.forename: Frank J J
authors.initials: FJ
authors.lastname: Leusen
authors.forename: John
authors.initials: J
authors.lastname: Kendrick
authors.forename: Sarah L
authors.initials: SL
authors.lastname: Price
authors.forename: Alston J
authors.initials: AJ
authors.lastname: Misquitta
authors.forename: Panagiotis G
authors.initials: PG
authors.lastname: Karamertzanis
authors.forename: Gareth W A
authors.initials: GW
authors.lastname: Welch
authors.forename: Harold A
authors.initials: HA
authors.lastname: Scheraga
authors.forename: Yelena A
authors.initials: YA
authors.lastname: Arnautova
authors.forename: Martin U
authors.initials: MU
authors.lastname: Schmidt
authors.forename: Jacco
authors.initials: J
authors.lastname: van de Streek
authors.forename: Alexandra K
authors.initials: AK
authors.lastname: Wolf
authors.forename: Bernd
authors.initials: B
authors.lastname: Schweizer
mesh_terms: D000171:Acrolein / Q000737:chemistry*; D052160:Benzothiazoles / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization; D018360:Crystallography, X-Ray; D005464:Fluorobenzenes / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D013871:Thiones / Q000737:chemistry*
chemical_list: C541226:1,3-dibromo-2-chloro-5-fluorobenzene; D052160:Benzothiazoles; D005464:Fluorobenzenes; C541227:N-(dimethylthiocarbamoyl)benzo-thiazole-2-thione; D013871:Thiones; D000171:Acrolein