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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Cocrystals in the Cambridge Structural Database: a network approach
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Cocrystals in the Cambridge Structural Database: a network approach

机译：剑桥结构数据库中的Cocrystals：网络方法

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摘要

To obtain a better understanding of which coformers to combine for the successful formation of a cocrystal, techniques from data mining and network science are used to analyze the data contained in the Cambridge Structural Database (CSD). A network of coformers is constructed based on cocrystal entries present in the CSD and its properties are analyzed. From this network, clusters of coformers with a similar tendency to form cocrystals are extracted. The popularity of the coformers in the CSD is unevenly distributed: a small group of coformers is responsible for most of the cocrystals, hence resulting in an inherently biased data set. The coformers in the network are found to behave primarily in a bipartite manner, demonstrating the importance of combining complementary coformers for successful cocrystallization. Based on our analysis, it is demonstrated that the CSD coformer network is a promising source of information for knowledge-based cocrystal prediction.
机译：为了更好地理解，为了成功地形成COCrystal的成功形成，来自数据挖掘和网络科学的技术用于分析剑桥结构数据库（CSD）中包含的数据。 基于CSD中存在的COCrystal条目构建联合焦质网络，分析其性质。 从该网络中，提取具有相似倾向于形成COCRYSTALS的联合植物的簇。 COFormers在CSD中的普及分布不均：一小组连识仪对大多数COCrystal负责，因此导致固有偏置的数据集。 发现网络中的共焦质是主要以二分的方式表现，证明了组合互补连焦式以获得成功的CoCryalization的重要性。 基于我们的分析，证明CSD CoFormer网络是基于知识的COCrystal预测的有希望的信息来源。

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