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Report on the sixth blind test of organic crystal structure prediction methods

Reilly, AM; Cooper, RI; Adjiman, CS; Bhattacharya, S; Boese, AD; Brandenburg, JG; Bygrave, PJ; ... Groom, CR; + view all (2016) Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B: Structural Science Crystal Engineering And Materials , B72 (4) pp. 439-459. 10.1107/S2052520616007447. Green open access

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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.

Type: Article
Title: Report on the sixth blind test of organic crystal structure prediction methods
Open access status: An open access version is available from UCL Discovery
DOI: 10.1107/S2052520616007447
Publisher version: https://doi.org/10.1107/S2052520616007447
Language: English
Additional information: Copyright © 2016 Anthony M. Reilly et al. Made available under the Creative Commons Attribution (CC-BY) Licence (https://creativecommons.org/licenses/by/2.0/)
Keywords: crystal structure prediction; polymorphism; lattice energies; Cambridge Structural Database
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1516237
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