Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

Day, G.M.; Cooper, T.G.; Cruz-Cabeza, A.J.; Hejczyk, K.E.; Ammon, H.L.; Boerrigter, S.X.M.; Tan, J.S.; Della Valle, R.G.; Venuti, E.; Jose, J.; Gadre, S.R.; Desiraju, G.R.; Thakur, T.S.; van Eijck, B.P.; Facelli, J.C.; Bazterra, V.E.; Ferraro, M.B.; Hofmann, D.W.M.; Neumann, M.A.; Leusen, F.J.J.; Kendrick, J.; Price, S.L.; Misquitta, A.J.; Karamertzanis, P.G.; Welch, G.W.A.; Scheraga, H.A.; Arnautova, Y.A.; Schmidt, M.U.; van de Streek, J.; Wolf, A.K.; Schweizer, B.

doi:10.1107/S0108768109004066

Notes

⁺Current address: Preformulation, Product Research and Development, Eli Lilly and Company, Indianapolis, IN 46285, USA.

⁺⁺⁺Current address: Avant-garde Materials Simulation Deutschland GmbH, Merzhauser Strasse 177, D-79100, Germany.

¹Supplementary data for this paper are available from the IUCr electronic archives (Reference: BK5081 ). Services for accessing these data are described at the back of the journal.

²Counting only the predictions that were completely blind. Limited structural information on one of the CSP2004 molecules was discovered part way through the blind test.

³When the CSP exercise was repeated in the post deadline period with electrostatic potential-derived charges instead of the default COMPASS force-field charges that were used in the official submission, the experimental structure was located and favourably ranked (Thakur & Desiraju, 2008).