AI-Driven Molecular Design and Screening for Drug Discovery
Tharun Kumar R G
PG Student, dept. Master of Computer Application East West Institute of Technology, Bengaluru
Bengaluru, India tharunkumarrg2002@gmail.com
Prof. Kavya S
dept. Master of Computer Application
East West Institute of Technology, Bengaluru Bengaluru, India
kavyasanil.01@gmail.com
Abstract - The integration of artificial intelligence (AI) is fundamentally transforming the landscape of drug discovery, offering a powerful new paradigm that significantly accelerates and optimizes every stage of the process. This paper presents a comprehensive review of recent advancements in AI-driven drug discovery, with a specific focus on the application of deep learning and machine learning to critical tasks like antibiotic discovery and large-scale virtual screening. We analyse key breakthroughs and methodologies, including the use of generative models to design novel molecules and the application of graph attention networks for predicting drug interactions. Case studies from recent research, such as the work of Liu et al. (2023) and Zhou et al. (2024), demonstrate the remarkable efficiency and success of AI in identifying potent new drug candidates. Beyond a review of current capabilities, this work also critically examines the significant challenges faced by the field, including issues related to data quality, model interpretability, and ethical considerations in AI-powered research. We discuss the limitations of current approaches and identify crucial areas for future development. Looking forward, we highlight promising new directions, such as the integration of quantum computing to handle massive data sets and the use of multimodal AI to combine genomic, clinical, and molecular data. This paper aims to provide a clear and insightful overview of the current state of AI in pharmacology and its immense potential to usher in a new era of faster, more precise, and more effective drug development.
key words: AI-Driven Drug Discovery, Deep Learning, Machine Learning, Molecular Screening, Target Prediction, Candidate Optimization, Antibiotic Discovery, Virtual Screening, Generative Models, Quantum Computing, Multimodal Integration, Data Quality, Model Interpretability, Pharmacology, Genomics
