Reilly Anthony M, Cooper Richard I, Adjiman Claire S, Bhattacharya Saswata, Boese A Daniel, Brandenburg Jan Gerit, Bygrave Peter J, Bylsma Rita, Campbell Josh E, Car Roberto, Case David H, Chadha Renu, Cole Jason C, Cosburn Katherine, Cuppen Herma M, Curtis Farren, Day Graeme M, DiStasio Robert A, Dzyabchenko Alexander, van Eijck Bouke P, Elking Dennis M, van den Ende Joost A, Facelli Julio C, Ferraro Marta B, Fusti-Molnar Laszlo, Gatsiou Christina Anna, Gee Thomas S, de Gelder René, Ghiringhelli Luca M, Goto Hitoshi, Grimme Stefan, Guo Rui, Hofmann Detlef W M, Hoja Johannes, Hylton Rebecca K, Iuzzolino Luca, Jankiewicz Wojciech, de Jong Daniël T, Kendrick John, de Klerk Niek J J, Ko Hsin Yu, Kuleshova Liudmila N, Li Xiayue, Lohani Sanjaya, Leusen Frank J J, Lund Albert M, Lv Jian, Ma Yanming, Marom Noa, Masunov Artëm E, McCabe Patrick, McMahon David P, Meekes Hugo, Metz Michael P, Misquitta Alston J, Mohamed Sharmarke, Monserrat Bartomeu, Needs Richard J, Neumann Marcus A, Nyman Jonas, Obata Shigeaki, Oberhofer Harald, Oganov Artem R, Orendt Anita M, Pagola Gabriel I, Pantelides Constantinos C, Pickard Chris J, Podeszwa Rafal, Price Louise S, Price Sarah L, Pulido Angeles, Read Murray G, Reuter Karsten, Schneider Elia, Schober Christoph, Shields Gregory P, Singh Pawanpreet, Sugden Isaac J, Szalewicz Krzysztof, Taylor Christopher R, Tkatchenko Alexandre, Tuckerman Mark E, Vacarro Francesca, Vasileiadis Manolis, Vazquez-Mayagoitia Alvaro, Vogt Leslie, Wang Yanchao, Watson Rona E, de Wijs Gilles A, Yang Jack, Zhu Qiang, Groom Colin R
The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
Chemical Crystallography, Chemistry Research Laboratory, Mansfield Road, Oxford OX1 3TA, England.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447.
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.
有机晶体结构预测（CSP）方法的第六次盲测已经举行，测试包含五个目标体系：一个近乎刚性的小分子、一个前药候选物的多晶型物、一种氯化盐水合物、一种共晶体以及一个庞大的柔性分子。此次盲测的参与者数量大幅增加，众多不同的预测方法为该领域的技术现状提供了独特的见解。在处理柔性分子、使用分层方法对结构进行排序、应用密度泛函近似以及建立用于进行CSP计算的新工作流程和“最佳实践”等方面都取得了显著进展。除了药物候选物的一种可能无序的Z' = 2多晶型物外，所有目标都至少有一份提交结果做出了预测。尽管仍存在许多挑战，但很明显，CSP方法正越来越适用于更广泛的实际体系，包括盐类、水合物和更大的柔性分子。结果还突出了CSP计算在补充和加强有机固体形式实验研究方面的潜力。
