Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test
Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test
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DOI：
10.1107/s0108768109004066
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发表时间：
2009-04-01
影响因子：
1.9
通讯作者：
Schweizer, Bernd
中科院分区：
文献类型：
--
作者：
Day, Graeme M.;Cooper, Timothy G.;Schweizer, Bernd
我们报道了第四次晶体结构预测盲测的组织和结果，这是一个国际合作项目，旨在评估预测有机小分子晶体结构的计算方法的现状。有14个研究小组参与其中，使用各种方法为四个目标系统生成最可能的晶体结构并进行排序：三个单组分晶体结构和一个1：1的共晶。参与者被要求预测四个系统的晶体结构，只给出了它们的分子图，而最近确定但尚未公布的晶体结构被独立裁判扣留。每个系统都允许进行三次预测。结果表明，与以前的盲测相比，成功率有了显著的提高；总共有13次成功的预测，对于四个目标中的每一个，至少有两组人正确地预测了观察到的晶体结构。成功的包括一个参与小组，他们正确地预测了所有四个晶体结构作为他们的第一选择，尽管花费了相当大的计算费用。这些结果反映了建模方法的重要改进，并表明，至少对于本次盲法测试中包含的小分子和相当刚性的分子类型，这种计算可以建设性地应用于帮助理解有机分子的结晶和多晶性。
We report on the organization and outcome of the fourth blind test of crystal structure prediction, an international collaborative project organized to evaluate the present state in computational methods of predicting the crystal structures of small organic molecules. There were 14 research groups which took part, using a variety of methods to generate and rank the most likely crystal structures for four target systems: three single-component crystal structures and a 1:1 cocrystal. Participants were challenged to predict the crystal structures of the four systems, given only their molecular diagrams, while the recently determined but as-yet unpublished crystal structures were withheld by an independent referee. Three predictions were allowed for each system. The results demonstrate a dramatic improvement in rates of success over previous blind tests; in total, there were 13 successful predictions and, for each of the four targets, at least two groups correctly predicted the observed crystal structure. The successes include one participating group who correctly predicted all four crystal structures as their first ranked choice, albeit at a considerable computational expense. The results reflect important improvements in modelling methods and suggest that, at least for the small and fairly rigid types of molecules included in this blind test, such calculations can be constructively applied to help understand crystallization and polymorphism of organic molecules.