Q-rényi 分歧作为一种可能的化学相似性标准

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-07-24 DOI:10.1007/s10910-024-01663-z

L. Flores-Gómez, N. Flores-Gallegos

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引用次数: 0

摘要

在这项工作中，我们引入了 q-Rényi 发散，它是 Rényi 发散和杰克逊积分结合的结果。由此产生的方程可用作化学相似性的度量，包括将两个或多个化学物种与一组已表征的分子进行比较，以找出可能具有相似化学或物理特性的两个或多个分子。为了开展研究，我们使用一组河豚毒素变体和一组 1641 种有机分子应用了 q-Rényi 分歧。我们的研究结果表明，q-Rényi 发散可以成为补充化学相似性研究的重要工具。

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Q-rényi’s divergence as a possible chemical similarity criterion

In this work, we introduce the q-Rényi’s divergence, which results from the conjunction of Rényi’s divergence and Jackson’s integral. The resultant equation can be employed as a measure of chemical similarity, which consists of comparing two or more chemical species with a set of molecules that have been characterized to find two or more molecules that could have similar chemical or physical properties. To carry out our study, we applied q-Rényi’s divergence using a set of Tetrodotoxin variants and a set of 1641 organic molecules. Our results suggest that q-Rényi’s divergence could be a valuable tool to complement chemical similarity studies.

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来源期刊

Journal of Mathematical Chemistry 化学-化学综合

CiteScore

3.70

自引率

17.60%

发文量

105

审稿时长

6 months

期刊介绍： The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.