Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
We report on the organization and outcome of the fourth blind test of crystal structure prediction, an international collaborative project organized to evaluate the present state in computational methods of predicting the crystal structures of small organic molecules. There were 14 research groups which took part, using a variety of methods to generate and rank the most likely crystal structures for four target systems: three single-component crystal structures and a 1:1 cocrystal. Participants were challenged to predict the crystal structures of the four systems, given only their molecular diagrams, while the recently determined but as-yet unpublished crystal structures were withheld by an independent referee. Three predictions were allowed for each system. The results demonstrate a dramatic improvement in rates of success over previous blind tests; in total, there were 13 successful predictions and, for each of the four targets, at least two groups correctly predicted the observed crystal structure. The successes include one participating group who correctly predicted all four crystal structures as their first ranked choice, albeit at a considerable computational expense. The results reflect important improvements in modelling methods and suggest that, at least for the small and fairly rigid types of molecules included in this blind test, such calculations can be constructively applied to help understand crystallization and polymorphism of organic molecules.
Day
Graeme M
GM
The Pfizer Institute for Pharmaceutical Materials Science, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England. gmd27@cam.ac.uk
Cooper
Timothy G
TG
Cruz-Cabeza
Aurora J
AJ
Hejczyk
Katarzyna E
KE
Ammon
Herman L
HL
Boerrigter
Stephan X M
SX
Tan
Jeffrey S
JS
Della Valle
Raffaele G
RG
Venuti
Elisabetta
E
Jose
Jovan
J
Gadre
Shridhar R
SR
Desiraju
Gautam R
GR
Thakur
Tejender S
TS
van Eijck
Bouke P
BP
Facelli
Julio C
JC
Bazterra
Victor E
VE
Ferraro
Marta B
MB
Hofmann
Detlef W M
DW
Neumann
Marcus A
MA
Leusen
Frank J J
FJ
Kendrick
John
J
Price
Sarah L
SL
Misquitta
Alston J
AJ
Karamertzanis
Panagiotis G
PG
Welch
Gareth W A
GW
Scheraga
Harold A
HA
Arnautova
Yelena A
YA
Schmidt
Martin U
MU
van de Streek
Jacco
J
Wolf
Alexandra K
AK
Schweizer
Bernd
B
D000171:Acrolein / Q000737:chemistry*; D052160:Benzothiazoles / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization; D018360:Crystallography, X-Ray; D005464:Fluorobenzenes / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D013871:Thiones / Q000737:chemistry*
C541226:1,3-dibromo-2-chloro-5-fluorobenzene; D052160:Benzothiazoles; D005464:Fluorobenzenes; C541227:N-(dimethylthiocarbamoyl)benzo-thiazole-2-thione; D013871:Thiones; D000171:Acrolein