Cheminformatics
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Role of Carboxylesterases in Xenobiotic Metabolism and Detoxification: Insights for Cheminformatics Approaches
Abstract: Xenobiotics, which include a wide range of environmental pollutants, food additives, drugs, and carcinogens, are foreign chemical entities that enter the human body and may accumulate, leading to toxic effects. Phase I and phase II metabolic responses are among the detoxification procedures that are necessary to lessen these negative consequences. This review highlights the pivotal role of carboxylesterases (CES), enzymes involved in the hydrolysis of ester, amide, and thioester bonds …
Published in International Journal of Cheminformatics · Vol. 2, Issue 2, 2024 · pp. 9–17 Read article
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Big Data in Chemistry: Problems and Answers
Abstract: The rapid growth of experimental and computational chemistry data, researchers now have access to vast datasets, presenting both significant opportunities and challenges. This paper explores the primary challenges associated with managing, processing, and utilizing big data in chemistry, including data heterogeneity, integration across various scales and systems, lack of standardized formats, and the need for advanced tools for data analysis. Additionally, the paper discusses the ethical concerns of data ownership, …
Published in International Journal of Cheminformatics · Vol. 2, Issue 1, 2024 · pp. 9–14 Read article
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Synergistic Integration of MEMS and Spintronics for Precision Data Analytics in Cheminformatics
Abstract: The transformational potential of merging spintronics and Micro-Electromechanical Systems (MEMS) technologies in cheminformatics is investigated in this work. Recent advancements in MEMS, particularly through the use of microbeam sensors and accelerometers, enhance the precision of data collection and processing, especially in biomedical applications such as drug delivery systems and chemical sensing. The synchronization of oscillations in MEMS devices leads to improved reliability and data accuracy, enabling the development of sophisticated …
Published in International Journal of Cheminformatics · Vol. 2, Issue 1, 2024 · pp. 20–26 Read article