Artificial Intelligence and Machine Learning in Drug Discovery

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Authors: Jatin Malik, Sumit Kumar, Gopal Lal Khatik
Cited by: 0

Abstract

Drug discovery scenarios are changing every day due to artificial intelligence (AI) and machine learning (ML), which greatly impact efficiency and innovation. These technologies use large datasets to anticipate molecular interactions, find possible therapeutic options, and enhance their qualities. AI evaluates intricate biological data using predictive modelling, which helps in target discovery and lead selection. ML algorithms reduce trial-and-error approaches in drug production and screening by learning from patterns in data. AI-powered virtual screening speeds up finding lead compounds with the desired pharmacological characteristics. Machine learning (ML) algorithms use vast datasets to predict molecular interactions, facilitating the identification of promising drug candidates and optimizing their properties. AI is transforming the conventional drug development paradigm by helping with target discovery and lead selection through predictive modelling. AI-powered virtual screening methods facilitate quick compound library screening, which speeds up the discovery of possible treatments. Furthermore, AI-driven personalized medicine optimizes efficacy and reduces side effects by customizing medicines for each patient based on their genetic and molecular profiles. Even if data quality and interpretability remain challenging, continuous developments in AI technology show promise in addressing these obstacles. A new era of precision medicine and therapeutic innovation is being ushered in by the collaborative efforts of researchers, pharmaceutical companies, and technology developers, who are propelling the incorporation of AI into drug discovery workflows.

Fields of Study & Subjects

Computational Drug Discovery Methods Machine Learning in Materials Science Artificial Intelligence in Healthcare and Education

Publication details

Journal / source
CRC Press eBooks
Pages
212–224
Publication date
9 January 2026
Language
EN
Document type
Book chapter