Recent advancements in artificial intelligence have made strides in all
aspects of human life. The drug development process has enhanced significantly,
especially during the COVID-19 period. AI has made the in-silico methods even faster
and more accurate, which are now more capable of guiding the initial stages of drug
discovery. AI-based protein structure prediction has made it possible to avail the
dynamic structure 3D of proteins, which is not possible through crystallography or
other wet lab techniques. Advanced AI algorithms are being developed to cater to the
specific characteristics of ligands, proteins, and different steps of drug development.
With time, more relevant data are becoming available, which will improve AI-based
experiments even further. This chapter has enlisted computational methods used with
AI and how they differ from the traditional physics-based approaches. Under this
framework, the chapter aims to gain insight into the primary research on drug
repurposing for application in the treatment of viral infection using AI and ML
techniques. Suramin, a polyanionic sulfonate antiparasitic drug, showed potential
antiviral activities in the Zika virus (ZIKV) infection. Likewise, Sofosbuvir, a viral
protease inhibitor primarily used for anti-hepatitis C virus infection, can be reused as a
prophylactic treatment in SARS-CoV-2.
Keywords: Computational Chemistry, De Novo Protein Design, De Novo Drug Discovery, Deep Learning, Generative AI, Machine Learning, Machine Learning Force Fields, SARS-CoV-2., Virtual Screening, Zika Virus.
