Report On The Sixth Blind Test Of Organic Crystal Structure Prediction Methods

Keywords

Cambridge Structural Database; crystal structure prediction; lattice energies; polymorphism

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.The results of the sixth blind test of organic crystal structure prediction methods are presented and discussed, highlighting progress for salts, hydrates and bulky flexible molecules, as well as on-going challenges.

Publication Date

8-1-2016

Publication Title

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

Volume

72

Issue

4

Number of Pages

439-459

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1107/S2052520616007447

Socpus ID

84982852155 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84982852155

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