{"title":"Q-rényi’s divergence as a possible chemical similarity criterion","authors":"L. Flores-Gómez, N. Flores-Gallegos","doi":"10.1007/s10910-024-01663-z","DOIUrl":null,"url":null,"abstract":"<p>In this work, we introduce the <i>q</i>-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 <i>q</i>-Rényi’s divergence using a set of Tetrodotoxin variants and a set of 1641 organic molecules. Our results suggest that <i>q</i>-Rényi’s divergence could be a valuable tool to complement chemical similarity studies.\n</p>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7000,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Mathematical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s10910-024-01663-z","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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Abstract
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.
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.
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