Journal article
Report on the sixth blind test of organic crystal structure prediction methods
- Abstract:
- The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and `best practices' for performing CSP calculations. All of the targets, apart from a single potentially disordered Z′ = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Preview, Version of record, pdf, 886.1KB, Terms of use)
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(Supplementary materials, zip, 21.0MB, Terms of use)
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- Publisher copy:
- 10.1107/S2052520616007447
Authors
+ European Commission
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- Funder identifier:
- https://ror.org/00k4n6c32
- Grant:
- 321156
- Programme:
- Seventh Framework Programme
+ U.S. National Science Foundation
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- Funder identifier:
- https://ror.org/021nxhr62
- Grant:
- DMR-1231586
+ National Science Center
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- Funder identifier:
- https://ror.org/03ha2q922
- Grant:
- DEC-2012/05/B/ST4/00086
+ Russian Science Foundation
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- Funder identifier:
- https://ror.org/03y2gwe85
- Grant:
- 14-43-00052
+ European Research Council
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- Funder identifier:
- https://ror.org/0472cxd90
- Grant:
- 259510-KISMOL
- Publisher:
- International Union of Crystallography
- Journal:
- Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials More from this journal
- Volume:
- 72
- Issue:
- 4
- Pages:
- 439-459
- Publication date:
- 2016-08-01
- Acceptance date:
- 2016-05-04
- DOI:
- ISSN:
-
2052-5192
- Language:
-
English
- Keywords:
- Pubs id:
-
pubs:637281
- UUID:
-
uuid:9d8903b9-6e94-4e23-89ea-606208a1cd82
- Local pid:
-
pubs:637281
- Source identifiers:
-
637281
- Deposit date:
-
2016-08-03
Terms of use
- Copyright holder:
- Reilly et al
- Copyright date:
- 2016
- Rights statement:
- This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
- Licence:
- CC Attribution (CC BY)
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