Open Access
,
том 72
,
издание 4
,
страницы 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
2
Chemical Crystallography, Chemistry Research Laboratory, Mansfield Road, Oxford OX1 3TA, England
|
17
OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM 87508, USA
|
24
CRS4, Parco Scientifico e Tecnologico, POLARIS, Edificio 1, 09010 PULA, Italy
|
25
FlexCryst, Schleifweg 23, 91080 Uttenreuth, Germany
|
Тип публикации: Journal Article
Дата публикации: 2016-08-01
scimago Q2
wos Q3
БС1
SJR: 0.300
CiteScore: 2.8
Impact factor: 1.3
ISSN: 20525192, 20525206
PubMed ID:
27484368
Materials Chemistry
Metals and Alloys
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Краткое описание
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.
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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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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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MLA
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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.
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