{"title":"Computational repurposing of drugs for viral diseases and current and future pandemics","authors":"","doi":"10.1007/s10910-023-01568-3","DOIUrl":null,"url":null,"abstract":"<h3>Abstract</h3> <p>A large fraction of the world’s population is directly impacted by acute or chronic viral infections, many of which have high mortality. As was brought home to us in 2020, viruses also have great potential to generate global pandemics that have killed millions and caused massive damage to economies. Clearly, we need cost-effective and rapid methods for finding drug treatments for poorly met infectious diseases and for responding effectively to the current and future pandemics. Repurposing or off-label use of existing drugs, whose safety and pharmacokinetics are well understood, is one useful way to provide fast drug therapies for patients. Computational methods have an important role to play because of their increasing effectiveness, high speed, and relatively low cost. Here we review the application of the main types of computational drug repurposing methods to discovery of therapies for viral diseases and for future pandemics highly likely to be caused by viral pathogens.</p> <span> <h3>Graphical abstract</h3> <p> <span> <span> <img alt=\"\" src=\"https://static-content.springer.com/image/MediaObjects/10910_2023_1568_Figa_HTML.png\"/> </span> </span></p> </span>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7000,"publicationDate":"2024-02-05","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/s10910-023-01568-3","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
A large fraction of the world’s population is directly impacted by acute or chronic viral infections, many of which have high mortality. As was brought home to us in 2020, viruses also have great potential to generate global pandemics that have killed millions and caused massive damage to economies. Clearly, we need cost-effective and rapid methods for finding drug treatments for poorly met infectious diseases and for responding effectively to the current and future pandemics. Repurposing or off-label use of existing drugs, whose safety and pharmacokinetics are well understood, is one useful way to provide fast drug therapies for patients. Computational methods have an important role to play because of their increasing effectiveness, high speed, and relatively low cost. Here we review the application of the main types of computational drug repurposing methods to discovery of therapies for viral diseases and for future pandemics highly likely to be caused by viral pathogens.
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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