Report on the sixth blind test of organic crystal structure prediction methods
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...
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| 格式: | Journal article |
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International Union of Crystallography
2016
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| _version_ | 1826287631749611520 |
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| author | Cooper, R |
| author_facet | Cooper, R |
| author_sort | Cooper, R |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-07T02:01:34Z |
| format | Journal article |
| id | oxford-uuid:9d8903b9-6e94-4e23-89ea-606208a1cd82 |
| institution | University of Oxford |
| last_indexed | 2024-03-07T02:01:34Z |
| publishDate | 2016 |
| publisher | International Union of Crystallography |
| record_format | dspace |
| spelling | oxford-uuid:9d8903b9-6e94-4e23-89ea-606208a1cd822022-03-27T00:43:53ZReport on the sixth blind test of organic crystal structure prediction methodsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:9d8903b9-6e94-4e23-89ea-606208a1cd82Symplectic Elements at OxfordInternational Union of Crystallography2016Cooper, RThe 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. |
| spellingShingle | Cooper, R Report on the sixth blind test of organic crystal structure prediction methods |
| title | Report on the sixth blind test of organic crystal structure prediction methods |
| title_full | Report on the sixth blind test of organic crystal structure prediction methods |
| title_fullStr | Report on the sixth blind test of organic crystal structure prediction methods |
| title_full_unstemmed | Report on the sixth blind test of organic crystal structure prediction methods |
| title_short | Report on the sixth blind test of organic crystal structure prediction methods |
| title_sort | report on the sixth blind test of organic crystal structure prediction methods |
| work_keys_str_mv | AT cooperr reportonthesixthblindtestoforganiccrystalstructurepredictionmethods |