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International Union of Crystallography, Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 4(72), p. 439-459, 2016

DOI: 10.1107/s2052520616007447

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

Journal article published in 2016 by Anthony M. Reilly, Richard I. Cooper, A. Daniel Boese ORCID, Claire S. Adjiman, Saswata Bhattacharya, Jan Gerit Brandenburg, Peter J. Bygrave, A. Daniel Boese, Rita Bylsma, Bouke P. van Eijck, Josh E. Campbell, Joost A. van den Ende, Roberto Car, David H. Case, Renu Chadha and other authors.
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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 disorderedZ′ = 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.