Advanced Computational Insights into Coronary Artery Disease Drugs: A Machine Learning and Topological Analysis

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Abstract
Machine learning (ML) is a powerful tool in drug design, enabling the rapid analysis of large and complex molecular graphs that represent the structural and chemical properties of medications. It enhances the precision and speed with which molecular interactions are predicted, drug candidates are refined, and potential therapeutic targets are identified. When combined with graph theory, ML allows for the prediction of structural properties, molecular behaviour, and the performance of chemical compounds. This integration promotes drug development, reduces costs, and increases the likelihood of producing effective medicines. In this study, we focus on the efficacy of medications used in the treatment of coronary artery disease (CAD) using graph-theoretical methodologies, such as topological indices. We computed several degree-based topological descriptors from chemical graphs, capturing essential connectivity and structural properties. These variables were incorporated into a machine learning framework to develop predictive models that identify structural factors influencing medication performance. Our study explores a dataset of known CAD drugs using supervised learning techniques to estimate their potential efficacy and support improved molecular design. The findings highlight the utility of graph-theoretical descriptors in enhancing prediction accuracy and providing insights into fundamental structural elements related to drug efficacy. Furthermore, this work emphasises the synergy between chemical graph theory and machine learning in accelerating drug development for CAD, offering a scalable and interpretable framework for future pharmaceutical applications.
Funding Information
  • Internal Fund Project, Oman (UoN/28/IF/2025)

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