Machine Learning-Driven Rational Design in Nanomedicine: Advances in Computational Drug Delivery and in Silico Screening

By Krish W. Ramadurai and Abhirup Banerjee

This book explores how machine learning is transforming nanomedicine, with a focus on the rational design of lipid nanoparticles (LNPs) for mRNA-based therapies. Moving beyond traditional, labor-intensive workflows, it highlights AI-driven methods--such as supervised learning, data augmentation, and deep learning--for predictive modeling and in silico screening.

Key topics include chemoinformatics, molecular fingerprinting, and strategies to optimize LNP transfection efficiency and biocompatibility. Real-world applications, including mRNA vaccines and personalized nanomedicines, illustrate the convergence of computational biology and pharmaceutical engineering. It also addresses the ethical considerations and regulatory challenges surrounding AI-driven drug development. This book is intended for researchers, pharmaceutical scientists, computational biologists, and professionals in the biotechnology industry who seek to leverage AI-driven methodologies in nanomedicine development.

• Format: Paperback
• Language: English
• ISBN: 3032040116
• ISBN13: 9783032040114
• Release Date: January 2026
• Publisher: Springer
• Length: 73 Pages