Unknown

Dataset Information

0

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

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.

SUBMITTER: Reilly AM 

PROVIDER: S-EPMC4971545 | biostudies-literature | 2016 Aug

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

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

Reilly Anthony M AM   Cooper Richard I RI   Adjiman Claire S CS   Bhattacharya Saswata S   Boese A Daniel AD   Brandenburg Jan Gerit JG   Bygrave Peter J PJ   Bylsma Rita R   Campbell Josh E JE   Car Roberto R   Case David H DH   Chadha Renu R   Cole Jason C JC   Cosburn Katherine K   Cuppen Herma M HM   Curtis Farren F   Day Graeme M GM   DiStasio Robert A RA   Dzyabchenko Alexander A   van Eijck Bouke P BP   Elking Dennis M DM   van den Ende Joost A JA   Facelli Julio C JC   Ferraro Marta B MB   Fusti-Molnar Laszlo L   Gatsiou Christina Anna CA   Gee Thomas S TS   de Gelder René R   Ghiringhelli Luca M LM   Goto Hitoshi H   Grimme Stefan S   Guo Rui R   Hofmann Detlef W M DW   Hoja Johannes J   Hylton Rebecca K RK   Iuzzolino Luca L   Jankiewicz Wojciech W   de Jong Daniël T DT   Kendrick John J   de Klerk Niek J J NJ   Ko Hsin Yu HY   Kuleshova Liudmila N LN   Li Xiayue X   Lohani Sanjaya S   Leusen Frank J J FJ   Lund Albert M AM   Lv Jian J   Ma Yanming Y   Marom Noa N   Masunov Artëm E AE   McCabe Patrick P   McMahon David P DP   Meekes Hugo H   Metz Michael P MP   Misquitta Alston J AJ   Mohamed Sharmarke S   Monserrat Bartomeu B   Needs Richard J RJ   Neumann Marcus A MA   Nyman Jonas J   Obata Shigeaki S   Oberhofer Harald H   Oganov Artem R AR   Orendt Anita M AM   Pagola Gabriel I GI   Pantelides Constantinos C CC   Pickard Chris J CJ   Podeszwa Rafal R   Price Louise S LS   Price Sarah L SL   Pulido Angeles A   Read Murray G MG   Reuter Karsten K   Schneider Elia E   Schober Christoph C   Shields Gregory P GP   Singh Pawanpreet P   Sugden Isaac J IJ   Szalewicz Krzysztof K   Taylor Christopher R CR   Tkatchenko Alexandre A   Tuckerman Mark E ME   Vacarro Francesca F   Vasileiadis Manolis M   Vazquez-Mayagoitia Alvaro A   Vogt Leslie L   Wang Yanchao Y   Watson Rona E RE   de Wijs Gilles A GA   Yang Jack J   Zhu Qiang Q   Groom Colin R CR  

Acta crystallographica Section B, Structural science, crystal engineering and materials 20160801 Pt 4

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  ...[more]

Similar Datasets

Unknown Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
| S-EPMC3222142 | biostudies-literature
Unknown Crystal structure prediction of organic pigments: quinacridone as an example.
| S-EPMC2483485 | biostudies-literature
Unknown Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal-Organic Framework Materials.
| S-EPMC9936577 | biostudies-literature
Proteomics Blind testing cross-linking/mass spectrometry under the auspices of the 11th critical assessment of methods of protein structure prediction (CASP11)
2016-12-02 | PXD003643 | Pride
Unknown Insights from the crystal structure of the sixth BRCT domain of topoisomerase IIbeta binding protein 1.
| S-EPMC2817851 | biostudies-literature
Unknown Crystal Structure Prediction of Magnetic Transition-Metal Oxides by Using Evolutionary Algorithm and Hybrid DFT Methods.
| S-EPMC6221369 | biostudies-literature
Unknown Synergy of Solid-State NMR, Single-Crystal X-ray Diffraction, and Crystal Structure Prediction Methods: A Case Study of Teriflunomide (TFM).
| S-EPMC8273857 | biostudies-literature
Unknown Generative Adversarial Networks for Crystal Structure Prediction.
| S-EPMC7453563 | biostudies-literature
Unknown Enzyme crystal structure in a neat organic solvent.
| S-EPMC47416 | biostudies-other
Unknown Solving the structure of Lgl2, a difficult blind test of unsupervised structure determination.
| S-EPMC6561170 | biostudies-literature