Computational and AI-Driven Strategies in Vaccine and Drug Design: Innovations and Applications

The rapid advancement of computational methodologies and artificial intelligence (AI) is revolutionizing vaccine and drug development. From in silico antigen prediction and immunoinformatics to AI-based molecular docking, simulation and compound screening, these approaches are reshaping the field of immunology, enabling precise antigen prediction, immune response modeling, and the rapid identification of novel therapeutic targets, thereby accelerating the discovery process, improving precision, and making next generation vaccine, immunotherapies and drug development more cost- and time effective relative to traditional experimental approaches.This Research Topic aims to bring together cutting-edge research at the intersection of computational biology, immunology, structural bioinformatics, systems biology and pharmacology, showcasing how in silico methods are transforming the design and development of next-generation vaccines and therapeutics. We particularly encourage studies that integrate machine learning, structural bioinformatics, immunoinformatics, molecular modelling, and systems biology approaches to inform and drive experimental strategies in both infectious and non-infectious diseases. This collection will serve as a platform for interdisciplinary collaboration that bring together scientists from computational biology, immunology, pharmaceutical sciences and clinical research. By showcasing the latest computational tools and insights, we aim to promote the adoption of computational strategies in conventional biomedical research, emphasizing their role in complementing experimental workflows. Ultimately, this approach supports the development of more effective, personalized, and accessible medical interventions.We welcome original research articles, reviews, and methodological papers that cover (but are not limited to) the following areas:• AI and deep learning applications in drug discovery• AI-driven de novo drug discovery• Immunoinformatics tools for epitope prediction and vaccine design• Molecular docking, molecular simulation, virtual screening, and structure-based drug design• Systems biology approaches to understanding host-pathogen interactions• Computational pipelines integrating multi-omics data for therapeutic discovery• Case studies where in silico predictions led to successful experimental validation Topic editors: Raphael Taiwo Aruleba, Fungai Musaigwa, Fisayo Andrew Olotu, RUPAL OJHA Source: https://www.frontiersin.org/research-topics/70802/computational-and-ai-driven-strategies-in-vaccine-and-drug-design-innovations-and-applications