title: Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
abstract: Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational methods to predict the crystal structures of the six organic molecules chosen as targets for this blind test. The first four targets, two rigid molecules, one semi-flexible molecule and a 1:1 salt, matched the criteria for the targets from CSP2007, while the last two targets belonged to two new challenging categories - a larger, much more flexible molecule and a hydrate with more than one polymorph. Each group submitted three predictions for each target it attempted. There was at least one successful prediction for each target, and two groups were able to successfully predict the structure of the large flexible molecule as their first place submission. The results show that while not as many groups successfully predicted the structures of the three smallest molecules as in CSP2007, there is now evidence that methodologies such as dispersion-corrected density functional theory (DFT-D) are able to reliably do so. The results also highlight the many challenges posed by more complex systems and show that there are still issues to be overcome.
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England. bardwell@ccdc.cam.ac.uk
authors.forename: David A
authors.initials: DA
authors.lastname: Bardwell
authors.forename: Claire S
authors.initials: CS
authors.lastname: Adjiman
authors.forename: Yelena A
authors.initials: YA
authors.lastname: Arnautova
authors.forename: Ekaterina
authors.initials: E
authors.lastname: Bartashevich
authors.forename: Stephan X M
authors.initials: SX
authors.lastname: Boerrigter
authors.forename: Doris E
authors.initials: DE
authors.lastname: Braun
authors.forename: Aurora J
authors.initials: AJ
authors.lastname: Cruz-Cabeza
authors.forename: Graeme M
authors.initials: GM
authors.lastname: Day
authors.forename: Raffaele G
authors.initials: RG
authors.lastname: Della Valle
authors.forename: Gautam R
authors.initials: GR
authors.lastname: Desiraju
authors.forename: Bouke P
authors.initials: BP
authors.lastname: van Eijck
authors.forename: Julio C
authors.initials: JC
authors.lastname: Facelli
authors.forename: Marta B
authors.initials: MB
authors.lastname: Ferraro
authors.forename: Damian
authors.initials: D
authors.lastname: Grillo
authors.forename: Matthew
authors.initials: M
authors.lastname: Habgood
authors.forename: Detlef W M
authors.initials: DW
authors.lastname: Hofmann
authors.forename: Fridolin
authors.initials: F
authors.lastname: Hofmann
authors.forename: K V Jovan
authors.initials: KV
authors.lastname: Jose
authors.forename: Panagiotis G
authors.initials: PG
authors.lastname: Karamertzanis
authors.forename: Andrei V
authors.initials: AV
authors.lastname: Kazantsev
authors.forename: John
authors.initials: J
authors.lastname: Kendrick
authors.forename: Liudmila N
authors.initials: LN
authors.lastname: Kuleshova
authors.forename: Frank J J
authors.initials: FJ
authors.lastname: Leusen
authors.forename: Andrey V
authors.initials: AV
authors.lastname: Maleev
authors.forename: Alston J
authors.initials: AJ
authors.lastname: Misquitta
authors.forename: Sharmarke
authors.initials: S
authors.lastname: Mohamed
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Needs
authors.forename: Marcus A
authors.initials: MA
authors.lastname: Neumann
authors.forename: Denis
authors.initials: D
authors.lastname: Nikylov
authors.forename: Anita M
authors.initials: AM
authors.lastname: Orendt
authors.forename: Rumpa
authors.initials: R
authors.lastname: Pal
authors.forename: Constantinos C
authors.initials: CC
authors.lastname: Pantelides
authors.forename: Chris J
authors.initials: CJ
authors.lastname: Pickard
authors.forename: Louise S
authors.initials: LS
authors.lastname: Price
authors.forename: Sarah L
authors.initials: SL
authors.lastname: Price
authors.forename: Harold A
authors.initials: HA
authors.lastname: Scheraga
authors.forename: Jacco
authors.initials: J
authors.lastname: van de Streek
authors.forename: Tejender S
authors.initials: TS
authors.lastname: Thakur
authors.forename: Siddharth
authors.initials: S
authors.lastname: Tiwari
authors.forename: Elisabetta
authors.initials: E
authors.lastname: Venuti
authors.forename: Ilia K
authors.initials: IK
authors.lastname: Zhitkov
mesh_terms: D018360:Crystallography, X-Ray / Q000379:methods*; D016208:Databases, Factual; D008958:Models, Molecular; D009930:Organic Chemicals / Q000737:chemistry*
chemical_list: D009930:Organic Chemicals
references.citation: J Chem Phys. 2008 Jun 28;128(24):244708
references.pmid: 18601366
references.citation: Phys Rev Lett. 2006 Jul 28;97(4):045504
references.pmid: 16907590
references.citation: J Phys Chem B. 2008 Aug 14;112(32):9810-29
references.pmid: 18642947
references.citation: Phys Chem Chem Phys. 2010 Aug 14;12(30):8466-77
references.pmid: 20461256
references.citation: Acta Crystallogr D Biol Crystallogr. 2009 Feb;65(Pt 2):148-55
references.pmid: 19171970
references.citation: Phys Rev B Condens Matter. 1996 Oct 15;54(16):11169-11186
references.pmid: 9984901
references.citation: Chemistry. 2010 Nov 8;16(42):12701-9
references.pmid: 20857394
references.citation: J Chem Theory Comput. 2011 Jun 14;7(6):1998-2016
references.pmid: 26596459
references.citation: Phys Chem Chem Phys. 2010 Aug 14;12(30):8478-90
references.pmid: 20607186
references.citation: Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1509-10
references.pmid: 21754875
references.citation: Phys Chem Chem Phys. 2007 Apr 14;9(14):1693-704
references.pmid: 17396181
references.citation: J Chem Theory Comput. 2005 Nov;1(6):1128-32
references.pmid: 26631656
references.citation: Chemistry. 2011 Sep 12;17(38):10736-44
references.pmid: 22003515
references.citation: Acta Crystallogr B. 2000 Aug;56(Pt 4):697-714
references.pmid: 10944263
references.citation: Proteins. 2007;69 Suppl 8:3-9
references.pmid: 17918729
references.citation: Angew Chem Int Ed Engl. 2008;47(13):2427-30
references.pmid: 18288660
references.citation: J Phys Chem B. 2009 Dec 24;113(51):16303-13
references.pmid: 19950907
references.citation: Acta Crystallogr B. 2000 Jun;56 (Pt 3):535-42
references.pmid: 10877362
references.citation: Int J Pharm. 2011 Oct 14;418(2):168-78
references.pmid: 21497184
references.citation: J Phys Condens Matter. 2011 Feb 9;23(5):053201
references.pmid: 21406903
references.citation: Angew Chem Int Ed Engl. 2011 Mar 21;50(13):2979-81
references.pmid: 21404381
references.citation: J Phys Chem B. 2005 Aug 18;109(32):15531-41
references.pmid: 16852970
references.citation: Chem Commun (Camb). 2011 May 21;47(19):5443-5
references.pmid: 21475750
references.citation: Phys Rev B Condens Matter. 1993 Jan 1;47(1):558-561
references.pmid: 10004490
references.citation: Acta Crystallogr B. 2002 Jun;58(Pt 3 Pt 1):380-8
references.pmid: 12037359
references.citation: J Chem Theory Comput. 2008 Oct 14;4(10):1795-805
references.pmid: 26620182
references.citation: Acta Crystallogr C. 2000 May;56 ( Pt 5):594-5
references.pmid: 10851630
references.citation: Acta Crystallogr B. 2005 Oct;61(Pt 5):511-27
references.pmid: 16186652
references.citation: J Chem Inf Comput Sci. 2004 Nov-Dec;44(6):2133-44
references.pmid: 15554684
references.citation: Proc Natl Acad Sci U S A. 2001 Oct 23;98(22):12351-6
references.pmid: 11606783
references.citation: J Am Chem Soc. 2005 Aug 3;127(30):10545-59
references.pmid: 16045342
references.citation: J Chem Theory Comput. 2007 Jan;3(1):201-9
references.pmid: 26627165
references.citation: Phys Chem Chem Phys. 2010 Aug 14;12(30):8571-9
references.pmid: 20532368
references.citation: Acta Crystallogr B. 2009 Apr;65(Pt 2):107-25
references.pmid: 19299868