Ontologies in medicinal chemistry: current status and future challenges
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Ontologies in medicinal chemistry: current status and future challengesAuthor(s)
Date
2013Citation
Gómez-Pérez A, Martínez-Romero M, Rodríguez-González A, Vázquez G, Vázquez-Naya JM. Ontologies in medicinal chemistry: current status and future challenges. Curr Top Med Chem. 2013;13(5):576-590
Abstract
[Abstract] Recent years have seen a dramatic increase in the amount and availability of data in the diverse areas of medicinal chemistry, making it possible to achieve significant advances in fields such as the design, synthesis and biological evaluation of compounds. However, with this data explosion, the storage, management and analysis of available data to extract relevant information has become even a more complex task that offers challenging research issues to Artificial Intelligence (AI) scientists. Ontologies have emerged in AI as a key tool to formally represent and semantically organize aspects of the real world. Beyond glossaries or thesauri, ontologies facilitate communication between experts and allow the application of computational techniques to extract useful information from available data. In medicinal chemistry, multiple ontologies have been developed during the last years which contain knowledge about chemical compounds and processes of synthesis of pharmaceutical products. This article reviews the principal standards and ontologies in medicinal chemistry, analyzes their main applications and suggests future directions.
Keywords
Drug design
Drug discovery
Medicinal chemistry
Ontologies
Semantic web
Drug discovery
Medicinal chemistry
Ontologies
Semantic web
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The published manuscript is avaliable at EurekaSelect
ISSN
1568-0266
1873-4294
1873-4294