Advances in Chemoinformatics: Artificial Intelligence, Big Data, and Computational Strategies in Modern Chemical Research
Year: 2026
Type: article
Abstract: Chemoinformatics has emerged as a powerful interdisciplinary domain that integrates chemistry, computer science, data analytics, and information technology to manage and interpret complex chemical information. The rapid development of computational techniques, artificial intelligence (AI), machine learning (ML), and big data analytics has significantly transformed the scope and impact of chemoinformatics. These technologies enable researchers to analyze extensive chemical datasets, predict molecular properties, and accelerate the discovery of new drugs and advanced materials. This review presents an overview of the major developments in chemoinformatics, focusing on molecular modeling techniques, artificial intelligence applications, chemoinformatics databases, and virtual screening approaches used in modern drug discovery. Additionally, the role of chemoinformatics in materials science and sustainable chemistry is discussed. The paper also highlights the current challenges faced by the field, including data quality issues, model interpretability, and integration with experimental validation. Finally, emerging trends such as quantum computing, automated drug discovery platforms, and AI-driven materials design are explored. These developments suggest that chemoinformatics will continue to play a crucial role in advancing chemical research and innovation in the coming decades.
Author: Dr. Koyel Misra
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: gold
OpenAlex ID: W7162031209
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