Department of Chemistry, Faculty of Science, University of Kragujevac, P. O. Box 60, 34000, Kragujevac, Serbia.
Mol Divers. 2023 Aug;27(4):1603-1612. doi: 10.1007/s11030-022-10514-5. Epub 2022 Aug 17.
Measuring the similarity among molecules is an important task in various chemically oriented problems. This elusive concept is hard to define and quantify. Moreover, the complexity of the problem is elevated by bifurcating the notion of molecular similarity to structural and chemical similarity. While the structural similarity of molecules is being extensively researched, the so-called chemical similarity is being mentioned scarcely. Here, we propose a way of converting the physico-chemical properties into molecular fingerprints. Then, using the apparatus of measuring the structural similarity, the chemical similarity can be assessed. The proof of a concept is demonstrated on a set of molecules that induce diverse physiological responses.
衡量分子之间的相似性是各种化学问题中的一项重要任务。这个难以捉摸的概念很难定义和量化。此外，通过将分子相似性的概念分叉为结构相似性和化学相似性，问题的复杂性也会增加。虽然对分子的结构相似性进行了广泛的研究，但很少提到所谓的化学相似性。在这里，我们提出了一种将物理化学性质转化为分子指纹的方法。然后，使用测量结构相似性的装置可以评估化学相似性。通过一组诱导不同生理反应的分子来证明这一概念。
