Open Access

International Union of Crystallography (IUCr)

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

, volume 72 , issue 4 , pages 439-459

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

Anthony M. Reilly ¹

Richard I. Cooper ²

Claire S. Adjiman ³

Saswata Bhattacharya ⁴

A. Daniel Boese ⁵

Jan Gerit Brandenburg ⁶

Peter J. Bygrave ⁷

Rita Bylsma ⁸

Josh E. Campbell ⁷

ROBERTO CAR ⁹

David H. Case ⁷

Renu Chadha ¹⁰

Jason C. Cole ¹

Katherine Cosburn ^{11, 12}

Herma M. Cuppen ⁸

Farren Curtis ^{11, 13}

Graeme M. Day ⁷

Robert A. DiStasio Jr ^{9, 14}

Alexander Dzyabchenko ¹⁵

Bouke P. van Eijck ¹⁶

Dennis M. Elking ¹⁷

Joost A. van den Ende ⁸

Julio C. Facelli ^{18, 19}

Marta B. Ferraro ²⁰

László Füsti Molnár ¹⁷

Laszlo Fusti-Molnar ¹⁷

Christina-Anna Gatsiou ³

Thomas S. Gee ⁷

René de Gelder ⁸

Luca M. Ghiringhelli ⁴

Hitoshi Goto ^{21, 22}

STEFAN GRIMME ⁶

Rui Guo ²³

Detlef W. M. Hofmann ^{24, 25}

Johannes Hoja ⁴

Rebecca K. Hylton ²³

Luca Iuzzolino ²³

Wojciech Jankiewicz ²⁶

Daniël T. de Jong ⁸

John Kendrick ¹

Niek J. J. de Klerk ⁸

Hsin-Yu Ko ⁹

Liudmila N. Kuleshova ²⁵

Xiayue Li ^{2, 11}

Sanjaya Lohani ¹¹

Frank J. J. Leusen ¹

Albert M. Lund ^{3, 17}

Jian Lv ⁴

Yanming Ma ⁴

Noa Marom ^{5, 11}

Artëm E. Masunov ^{6, 7, 8, 9}

Patrick McCabe ¹

David P. McMahon ⁷

Hugo Meekes ⁸

Michael P. Metz ¹⁰

Alston J. Misquitta ¹¹

Sharmarke Mohamed ¹²

Bartomeu Monserrat ^{13, 14}

Richard J. Needs ¹³

Marcus A. Neumann ¹⁵

Jonas Nyman ⁷

Shigeaki Obata ²¹

Harald Oberhofer ¹⁶

Artem R. Oganov ^{17, 18, 19, 20}

Anita M. Orendt ¹⁸

Gabriel I. Pagola ²⁰

Constantinos C. Pantelides ³

CHRIS J. PICKARD ^{21, 22}

Rafal Podeszwa ²⁶

Louise S. Price ²³

Sarah L. Price ²³

Angeles Pulido ⁷

Murray G. Read ¹

Karsten Reuter ¹⁶

Elia Schneider ²³

Christoph Schober ¹⁶

Gregory P. Shields ¹

Pawanpreet Singh ¹⁰

Isaac J. Sugden ³

Krzysztof Szalewicz ¹⁰

Christopher R. Taylor ⁷

Alexandre Tkatchenko ^{4, 24}

Mark E. Tuckerman ^{23, 25, 26}

Francesca Vacarro ^{1, 11}

Manolis Vasileiadis ³

Álvaro Vázquez Mayagoitia ²

Alvaro Vazquez-Mayagoitia ²

Leslie Vogt ²³

Yanchao Wang Yanchao ⁴

Rona E. Watson ²³

Gilles A. de Wijs ⁸

Jack Yang ⁷

Qiang Zhu ¹⁷

Colin R. Groom ¹

Hide authors affiliations Show authors affiliations: 26 affiliations

The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England |

Chemical Crystallography, Chemistry Research Laboratory, Mansfield Road, Oxford OX1 3TA, England |

Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, London SW7 2AZ, England |

⁴

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany |

⁵

Department of Chemistry, Institute of Physical and Theoretical Chemistry, University of Graz, Heinrichstraße 28/IV, 8010 Graz, Austria |

⁶

Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany |

⁷

School of Chemistry, University of Southampton, Southampton SO17 1BJ, England |

⁸

Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, the Netherlands |

⁹

Department of Chemistry, Princeton University, Princeton, NJ 08544, USA |

¹⁰

University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh, India |

¹¹

Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA |

¹²

Department of Physics, University of Toronto, Toronto, Canada M5S 1A7 |

¹³

Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213, USA |

¹⁴

Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA |

¹⁵

Karpov institute of physical chemistry, Moscow, Russia |

¹⁶

Utrecht University, the Netherlands |

¹⁷

OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM 87508, USA |

¹⁸

Center for High Performance Computing, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, USA |

¹⁹

Department of Biomedical Informatics, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, USA |

²⁰

Departamento de Física and Ifiba (CONICET) Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428), Buenos Aires, Argentina |

²¹

Educational Programs on Advanced Simulation Engineering, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan |

²²

Department of Computer Science and Engineering, Graduate School of Engineering, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan |

²³

Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England |

²⁴

CRS4, Parco Scientifico e Tecnologico, POLARIS, Edificio 1, 09010 PULA, Italy |

²⁵

FlexCryst, Schleifweg 23, 91080 Uttenreuth, Germany |

²⁶

Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland |

Publication type: Journal Article

Publication date: 2016-08-01

International Union of Crystallography (IUCr)

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

scimago Q2

wos Q3

SJR: 0.300

CiteScore: 2.8

Impact factor: 1.3

ISSN: 20525192, 20525206

DOI: 10.1107/S2052520616007447

Copy DOI

PubMed ID: 27484368

Materials Chemistry

Metals and Alloys

Electronic, Optical and Magnetic Materials

Atomic and Molecular Physics, and Optics

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 disorderedZ′ = 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.

Found

7 citations

Oganov Artem

🥼 🤝

DSc in Chemistry, professor, professor of the Russian Academy of Sciences

405 publications, 32 067 citations, 96 reviews

h-index: 86

Skolkovo Institute of Science and Technology

3 citations

Dhokale Bhausaheb

43 publications, 1 746 citations, 25 reviews

h-index: 27

University of Wyoming

Khalifa University

2 citations

Voronin Alexander

🤝

PhD in Chemistry

54 publications, 1 237 citations, 18 reviews

h-index: 23

G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

Research interests

Computational chemistry

Crystal Chemistry

Development of drug candidates and leaders

Non-valent interactions

Physical Chemistry

Supramolecular chemistry

Thermodynamics

2 citations

Rychkov Denis

🥼

PhD in Chemistry

35 publications, 418 citations, 22 reviews

h-index: 14

Institute of Solid State Chemistry and Mechanochemistry of the Siberian Branch of the Russian Academy of Sciences

Novosibirsk State University

Research interests

Computational methods in chemistry

Crystallography

Density functional theory (DFT)

High pressures

Management in science

Polymorphism

Quantum Chemistry

1 citation

Fershtat Leonid

DSc in Chemistry

146 publications, 2 959 citations, 121 reviews

h-index: 29

N.D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences

1 citation

Drozd Ksenia

PhD in Chemistry

36 publications, 696 citations

h-index: 16

G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

Research interests

Medicinal Chemistry

Physical Chemistry

Solid state chemistry

1 citation

Eremenko Igor

DSc in Chemistry, professor, full member of the Russian Academy of Sciences

674 publications, 7 718 citations, 29 reviews

h-index: 35

Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences

1 citation

Abramov Pavel

🥼 🤝

DSc in Chemistry, professor

277 publications, 3 831 citations, 61 reviews

h-index: 30

Nikolaev Institute of Inorganic Chemistry of the Siberian Branch of the Russian Academy of Sciences

National Research Tomsk Polytechnic University

Research interests

Crystallography

1 citation

Muravyev Nikita

🥼 🤝

PhD in Engineering

86 publications, 2 521 citations, 99 reviews

h-index: 28

N.N. Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences

N.D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences

1 citation

Baraboshkin Nikita

PhD in Chemistry

11 publications, 79 citations

h-index: 5

N.D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences

1 citation

Surov Artem

68 publications, 1 518 citations, 3 reviews

h-index: 26

G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

1 citation

Dolgushin Fedor

326 publications, 4 107 citations

h-index: 30

Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences

1 citation

Morkhova Yelizaveta

🥼 🤝

PhD in Chemistry

39 publications, 250 citations, 4 reviews

h-index: 11

Samara State Technical University

Kola Science Center of the Russian Academy of Sciences

Solid state chemistry

1 citation

Luniakov Iurii

🤝

PhD in Physics and Mathematics, associate professor

19 publications, 48 citations

h-index: 4

Institute for Automation and Control Processes of the Far Eastern Branch of the Russian Academy of Sciences

Research interests

Computer simulation

Density functional theory (DFT)

1 citation

Balabin Roman

🤝

PhD in Engineering, professor

69 publications, 4 442 citations, 1 review

h-index: 36

National University of Oil and Gas «Gubkin University»

East China University of Technology

Jiangxi University of Traditional Chinese Medicine

1 citation

Fedorov Maksim

149 publications, 7 160 citations

h-index: 40

Institute for Information Transmission Problems of the Russian Academy of Sciences

1 citation

Nematov Dilshod

🥼 🤝

54 publications, 165 citations, 4 reviews

h-index: 7

S.U. Umarov Physical-Technical Institute of the National Academy of Sciences of Tajikistan

Tajik Technical University named after academician M. Osimi

Research interests

Condensed matter physics

Energy

Materials Science

Optoelectronics

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Reilly A. 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. 2016. Vol. 72. No. 4. pp. 439-459.

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@article{2016_Reilly,

author = {Anthony M. Reilly and Richard I. Cooper and Claire S. Adjiman and Saswata Bhattacharya and A. Daniel Boese and Jan Gerit Brandenburg and Peter J. Bygrave and Rita Bylsma and Josh E. Campbell and ROBERTO CAR and David H. Case and Renu Chadha and Jason C. Cole and Katherine Cosburn and Herma M. Cuppen and Farren Curtis and Graeme M. Day and Robert A. DiStasio Jr and Alexander Dzyabchenko and Bouke P. van Eijck and Dennis M. Elking and Joost A. van den Ende and Julio C. Facelli and Marta B. Ferraro and László Füsti Molnár and Laszlo Fusti-Molnar and Christina-Anna Gatsiou and Thomas S. Gee and René de Gelder and Luca M. Ghiringhelli and Hitoshi Goto and STEFAN GRIMME and Rui Guo and Detlef W. M. Hofmann and Johannes Hoja and Rebecca K. Hylton and Luca Iuzzolino and Wojciech Jankiewicz and Daniël T. de Jong and John Kendrick and Niek J. J. de Klerk and Hsin-Yu Ko and Liudmila N. Kuleshova and Xiayue Li and Sanjaya Lohani and Frank J. J. Leusen and Albert M. Lund and Jian Lv and Yanming Ma and Noa Marom and others},

title = {Report on the sixth blind test of organic crystal structure prediction methods},

journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},

year = {2016},

volume = {72},

publisher = {International Union of Crystallography (IUCr)},

month = {aug},

url = {https://doi.org/10.1107/S2052520616007447},

number = {4},

pages = {439--459},

doi = {10.1107/S2052520616007447}

}

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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, vol. 72, no. 4, Aug. 2016, pp. 439-459. https://doi.org/10.1107/S2052520616007447.