Molecular Similarity in Medicinal Chemistry
Molecular Similarity in Medicinal Chemistry
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DOI：
10.1021/jm401411z
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发表时间：
2014-04-24
影响因子：
7.3
通讯作者：
Bajorath, Juergen
中科院分区：
文献类型：
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作者：
Maggiora, Gerald;Vogt, Martin;Bajorath, Juergen
相似性是一个主观和多方面的概念，无论是化合物或任何其他对象的考虑。尽管其固有的主观性质，试图量化化合物的相似性在化学信息学和药物发现中有着悠久的历史。许多计算方法采用相似性度量来识别用于药物研究的新化合物。然而，化学信息学家和药物化学家通常以不同的方式感知相似性。相似性方法和相似性计算的数值读数可能是药物化学中最容易被误解的计算方法之一。在此，我们评估不同的相似性概念，突出分子相似性分析的关键方面，并解决一些潜在的误解。此外，一些实际方面的相似性计算进行了讨论。
Similarity is a subjective and multifaceted concept, regardless of whether compounds or any other objects are considered. Despite its intrinsically subjective nature, attempts to quantify the similarity of compounds have a long history in chemical informatics and drug discovery. Many computational methods employ similarity measures to identify new compounds for pharmaceutical research. However, chemoinformaticians and medicinal chemists typically perceive similarity in different ways. Similarity methods and numerical readouts of similarity calculations are probably among the most misunderstood computational approaches in medicinal chemistry. Herein, we evaluate different similarity concepts, highlight key aspects of molecular similarity analysis, and address some potential misunderstandings. In addition, a number of practical aspects concerning similarity calculations are discussed.