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

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA, Dzyabchenko A, Van Eijck BP, Elking DM, Van Den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, De Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, De Jong DT, Kendrick J, De Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, De Wijs GA, Yang J, Zhu Q, Groom CR (2016)

Publication Type: Journal article

Publication year: 2016

Journal

Book Volume: 72

Pages Range: 439-459

Journal Issue: 4

DOI: 10.1107/S2052520616007447

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.The results of the sixth blind test of organic crystal structure prediction methods are presented and discussed, highlighting progress for salts, hydrates and bulky flexible molecules, as well as on-going challenges.

Authors with CRIS profile

Involved external institutions

University of Southampton United Kingdom (GB) Princeton University United States (USA) (US) Universiteit Utrecht (UU) / Utrecht University Netherlands (NL) OpenEye Scientific Software United States (USA) (US) Radboud University Nijmegen Netherlands (NL) University of Utah United States (USA) (US) Institute of Physics of Buenos Aires / Instituto de Física de Buenos Aires (IFIBA) Argentina (AR) Imperial College London / The Imperial College of Science, Technology and Medicine United Kingdom (GB) University of Cambridge United Kingdom (GB) University of Silesia in Katowice / Uniwersytet Śląski w Katowicach Poland (PL) University College London (UCL) United Kingdom (GB) Technische Universität München (TUM) Germany (DE) New York University (NYU) United States (USA) (US) Tulane University United States (USA) (US) Argonne National Laboratory United States (USA) (US) University of Oxford United Kingdom (GB) Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI) Germany (DE) Toyohashi University of Technology (TUT) / 豊橋技術科学大学 Japan (JP) Rheinische Friedrich-Wilhelms-Universität Bonn Germany (DE) Center for Advanced Studies, Research and Development in Sardinia / Centro di Ricerca, Sviluppo e Studi Superiori in Sardegna (CRS4) Italy (IT) University of Bradford United Kingdom (GB) Karl-Franzens-Universität Graz Austria (AT) Karpov Institute of Physical Chemistry Russian Federation (RU) University of Central Florida (UCF) United States (USA) (US) Jilin University (JLU) / 吉林大学 China (CN) University of Delaware (UDEL) United States (USA) (US) Queen Mary University of London United Kingdom (GB) Khalifa University of Science, Technology & Research (KUSTAR) / جامعة خليفة United Arab Emirates (AE) State University of New York at Albany (UNY Albany / UAlbany) United States (USA) (US)

How to cite

APA:

Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, A.D., Brandenburg, J.G.,... Groom, C.R. (2016). Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 72(4), 439-459. https://doi.org/10.1107/S2052520616007447

MLA:

Reilly, Anthony M., et al. "Report on the sixth blind test of organic crystal structure prediction methods." Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 72.4 (2016): 439-459.

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