Computational Modeling in the Development of Antiviral Agents

Abstract

As a result of the damage that viruses have done over time, humans have developed a variety of defenses against viral illnesses, such as vaccines and antiviral drugs for treatment. Since the 1950s, new viral illnesses including AIDS, Hepatitis, and coronavirus infections like SARS, MERS, and COVID-19 have periodically emerged, posing a challenge to the development of antiviral drugs. The creation of computer models is an interactive, iterative process that blends empirical datasets with known facts and assumptions (knowledge-driven or data-driven approach). In order to allow system simulation, the generated models should ideally offer reusability, composability, and interoperability. We surmise that the development of computational and mathematical frameworks will not only assist the development of newer antivirals, but simulating viral infections will also help in incorporating progressive immunosenescence and finding host genetic factors to expand the knowledge of infectious disease to an unprecedented level of detail. In addition to the fundamental molecular aspects of viral infection, this chapter emphasizes the fundamentals of computer modeling and discusses the relationship between in silico experiments and viral infections. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.