Revolutionizing drug discovery: an AI-powered transformation of molecular docking

Abstract

AI-based molecular docking, a computational technique fueled by artificial intelligence (AI) algorithms, is transforming the landscape of drug discovery. This method, crucial for predicting atomic-level interactions between small molecules (ligands) and target proteins (receptors), addresses the limitations of traditional approaches by leveraging machine learning (ML) techniques. Key enhancements include the improvement of scoring functions through training on large datasets, exploration of conformational spaces for ligands and receptors, and the application of deep learning, particularly neural networks. This study reviews some of the newest cutting-edge AI-based docking methodologies, each designed to tackle specific challenges in drug discovery.