Sixth Blind Test of Organic Crystal Structure Prediction Methods

Since 1999, the CCDC has held six “blind tests” of organic crystal-structure prediction methods. Starting from an invitation-only workshop for structure prediction, the blind tests have grown to be an open and international collaborative effort to chart the progress and state of the art in predicting the crystal structures of small organic molecules.

The sixth blind test ended in August 2015 and was the biggest to date, with 25 different submissions and over 90 researchers involved. The five target systems were a small relatively rigid molecule, a former drug candidate, with five known but unpublished polymorphs, a salt hydrate, a co-crystal, and the largest molecule in a blind test to date. All of the target systems were predicted, apart from a single Z’ = 2 polymorph of the drug candidate. Overall, the results are encouraging for the development and maturity of CSP methods, which are now applicable to larger molecules and more complex solid forms such as hydrates and salts.

The full results of the sixth blind test are published in a special issue of Acta Cryst. B.  For more details about the sixth blind test, or to register interest in any future tests, please contact Jason Cole at the CCDC.


Target XXIV in the six blind test of organic CSP methods, which is a chloride salt hydrate of (Z)-3-((diaminomethyl)thio)acrylic acid.


Blind-Test Publications

  • Report on the sixth blind test of organic crystal structure prediction methods.
    A.M. Reilly et al. Acta Cryst. B72, 439-459, 2016 10.1107/S2052520616007447

  • Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test.
    D. A. Bardwell et al, Acta Cryst. B67, 535-551, 2011 10.1107/S0108768111042868

  • Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test.
    G. M. Day, et al, Acta Cryst. B65, 107-125, 2009 10.1107/S0108768109004066

  • A third blind test of crystal structure prediction.
    G. M. Day, et alActa Cryst. B61, 511-527, 2005 10.1107/S0108768105016563

  • Crystal structure prediction of small organic molecules: a second blind test.
    D.S. Motherwell, et al, Acta Cryst. B58, 647-661, 2002 10.1107/S0108768102005669

  • A test of crystal structure prediction of small organic molecules
    P.M. Lommerse, et alActa Cryst. B56, 697-714, 2000 10.1107/S0108768100004584