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Drowning in diversity? A systematic way of clustering and selecting a representative set of new psychoactive substances

机译：淹没在多样性？ 一种系统的聚类方式和选择代表性一套新的精神活性物质

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摘要

New psychoactive substances (NPS) can be generally described as a set of compounds that have been designed to mimic the effects of illegal recreational drugs, but are not subject to restriction or control with respect to existing regulations and legislation. In recent years, the number and chemical diversity of emergent NPS has increased substantially, and regulators have struggled to develop methods for accurate detection of NPS at the same rate. Existing approaches to NPS classification are pragmatic and/or semi-systematic and do not lend themselves to objective spectroscopic classification of emergent NPS. As such, this research discusses the identification of a systematic NPS classification based on chemical structures. A set of 478 NPS were grouped according to the similarity between their chemical structural features using hierarchical clustering and a maximum common substructure of 9 atoms, which included both hydrogen and heavy atoms. The rationale for including hydrogen atoms is that accurate spectroscopic identification of NPS will be dependent upon variations in substitution patterns in the molecules. This analysis generated 79 clusters, arising from 21 superclusters. The medoid substances of each cluster were used to form a dataset that was representative of the chemical space encompassed by known NPS. Subsequent categorisation of a test set of NPS showed that the test substances were assigned to an appropriate cluster when the Tanimoto similarity coefficient between the cluster medoid and the test substance was at least 0.5. This indicates that the cluster medoids could be used for assignment of emerging NPS to systematically-defined categories based on chemical structure. These medoids will also aid in the prediction of spectroscopic properties for emergent NPS, which will be invaluable for structure-based classifications and development of methods for detection of emerging NPS.
机译：新的精神活性物质（NPS）通常可以被描述为一组化合物，这些化合物被设计用于模仿非法娱乐药物的影响，而是不受现有法规和立法的限制或控制。近年来，紧急NPS的数量和化学多样性大幅增加，监管机构已经努力以相同的速率进行准确检测NPS的方法。现有NPS分类方法是务实的和/或半系统性的，并且不借给突然NPS的客观光谱分类。因此，本研究讨论了基于化学结构的系统NPS分类的识别。根据其化学结构特征之间的相似性，使用分层聚类和9个原子的最大常见亚结构来分组一组478个NPS，其包括氢和重原子。包括氢原子的基本原子是NPS的精确光谱鉴定将取决于分子中取代模式的变化。这种分析产生了79个群集，由21个超级全民家产生。每个簇的麦细物质用于形成代表已知NPS所包含的化学空间的数据集。当簇麦细胞和测试物质之间的Tanimoto相似系数至少为0.5时，随后对NPS的测试组的分类表明测试物质被分配给适当的群体。这表明群集麦细可以用于基于化学结构的系统定义类别分配新兴的NP。这些麦细耐还将有助于预测出急性NPS的光谱性质，这对于基于结构的分类和检测新兴NPS方法的开发将是无价的。

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  • 来源
    《RSC Advances》 |2017年第84期|共11页
  • 作者

    Zloh Mire; Samaras Eleftherios G.; Calvo-Castro Jesus; Guirguis Amira; Stair Jacqueline L.; Kirton Stewart B.;

  • 作者单位

    Univ Hertfordshire Sch Life &

    Med Sci Dept Pharm Pharmacol &

    Postgrad Med Coll Lane Hatfield AL10 9AB Herts England;

    Univ Hertfordshire Sch Life &

    Med Sci Dept Pharm Pharmacol &

    Postgrad Med Coll Lane Hatfield AL10 9AB Herts England;

    Univ Hertfordshire Sch Life &

    Med Sci Dept Pharm Pharmacol &

    Postgrad Med Coll Lane Hatfield AL10 9AB Herts England;

    Univ Hertfordshire Sch Life &

    Med Sci Dept Pharm Pharmacol &

    Postgrad Med Coll Lane Hatfield AL10 9AB Herts England;

    Univ Hertfordshire Sch Life &

    Med Sci Dept Pharm Pharmacol &

    Postgrad Med Coll Lane Hatfield AL10 9AB Herts England;

    Univ Hertfordshire Sch Life &

    Med Sci Dept Pharm Pharmacol &

    Postgrad Med Coll Lane Hatfield AL10 9AB Herts England;

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  • 中图分类 化学;
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