AI/ML Approaches in Drug Design

Abstract

Artificial intelligence (AI) and machine learning (ML) are essential in drug design. AI and ML offer data-based and computer-aided methods for discovering, designing, optimizing, and evaluating drug candidates. Chapter 10 demystifies the complex world of drug design and examines innovative approaches in this field. Various topics are covered, from traditional drug design methodologies to the rise of computational techniques to AI and ML’s critical role in modern drug design. This chapter discusses in detail about ML, neural networks, natural language processing, peptide synthesis, molecular design, and virtual screening. Strategies like quantitative structure-activity relationship models and drug repositioning were also examined, and it was stated the kind of difficulties and failures drug development processes may encounter. Ethical issues and guiding principles for the future help complete this multidisciplinary landscape. © 2025 by John Wiley & Sons, Inc. All rights reserved.