Authors
Anthony M Reilly, Richard I Cooper, Claire S Adjiman, Saswata Bhattacharya, A Daniel Boese, Jan Gerit Brandenburg, Peter J Bygrave, Rita Bylsma, Josh E Campbell, Roberto Car, David H Case, Renu Chadha, Jason C Cole, Katherine Cosburn, Herma M Cuppen, Farren Curtis, Graeme M Day, Robert A DiStasio Jr, Alexander Dzyabchenko, Bouke P Van Eijck, Dennis M Elking, Joost A Van Den Ende, Julio C Facelli, Marta B Ferraro, Laszlo Fusti-Molnar, C-A Gatsiou, Thomas S Gee, René De Gelder, Luca M Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef WM Hofmann, Johannes Hoja, Rebecca K Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniël T De Jong, John Kendrick, Niek JJ De Klerk, H-Y Ko, Liudmila N Kuleshova, Xiayue Li, Sanjaya Lohani, Frank JJ Leusen, Albert M Lund, Jian Lv, Yanming Ma, Noa Marom, Artëm E Masunov, Patrick McCabe, David P McMahon, Hugo Meekes, Michael P Metz, Alston J Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J Needs, Marcus A Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R Oganov, Anita M Orendt, Gabriel I Pagola, Constantinos C Pantelides, Chris J Pickard, Rafal Podeszwa, Louise S Price, Sarah L Price, Angeles Pulido, Murray G Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P Shields, Pawanpreet Singh, Isaac J Sugden, Krzysztof Szalewicz, Christopher R Taylor, Alexandre Tkatchenko, Mark E Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E Watson, Gilles A De Wijs, Jack Yang, Qiang Zhu, Colin R Groom
Publication date
2016/8/1
Journal
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume
72
Issue
4
Pages
439-459
Publisher
International Union of Crystallography
Description
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 …
Scholar articles
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya… - Acta Crystallographica Section B: Structural Science …, 2016