articleActa Crystallographica Section B Structural Science Crystal Engineering and MaterialsAug 1, 2016HYBRID OA

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

AMAnthony M. ReillyRIRichard I. CooperCSClaire S. AdjimanSBSaswata BhattacharyaADA. Daniel Boese

Cambridge Crystallographic Data Centre · Mansfield University · +22 more institutions

PubMed
Indexed incrossrefpubmed

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…

Citation impact

601
total citations
FWCI
99.47
Percentile
100%
References
119
Citations per year

Authors

92

Topics & keywords

Topics
Keywords
  • Hydrate
  • Molecule
  • Ranking (information retrieval)
  • Crystal structure prediction
  • Organic molecules
  • Density functional theory
  • Crystal (programming language)
  • Computer science
No related works found for this paper.

Funding