Report on the sixth blind test of organic crystal structure prediction methods.
File(s)gp5080.pdf (886.07 KB)
Published version
Author(s)
Type
Journal Article
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.
Date Issued
2016-08-01
Date Acceptance
2016-05-04
Citation
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2016, 72 (Pt 4), pp.439-459
ISSN
2052-5206
Publisher
International Union of Crystallography
Start Page
439
End Page
459
Journal / Book Title
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume
72
Issue
Pt 4
Identifier
PII: S2052520616007447
Subjects
Cambridge Structural Database
crystal structure prediction
lattice energies
polymorphism
Publication Status
Published