Artificial Intelligence and Machine Learning in Drug Discovery

Abstract

The fusion of artificial intelligence (AI) and machine learning (ML) has reshaped drug discovery, expediting the development of innovative treatments. Initially, AI and ML models pinpoint potential drug targets by analyzing biological data like genomics, proteomics, and metabolomics, accurately predicting protein structures and interactions. These technologies refine lead compounds by forecasting pharmacokinetics and pharmacodynamics, hastening virtual screening and novel drug design for safer candidates. AI platforms optimize preclinical and clinical trials by predicting toxicity, patient categorization, and treatment outcomes, enhancing trial efficiency and cost-effectiveness through data integration. Despite hurdles like data quality and ethical concerns, AI and ML synergies hold immense promise in revolutionizing drug discovery and improving patient care.