Applications of computational intelligence and predictive analytics in screening potential lead molecules toward COVID-19: scope of repurposed drugs

Abstract

The recent COVID-19 outbreak has caused a high threat to the medical sciences across the world. About 39,596,858 confirmed cases and 1,107,374 deaths were witnessed as of 18 October 2020 by the World Health Organization. Although several strategies have been adopted for drug discovery, a promising drug/vaccine has not been developed. Conventional drug discovery is a time-consuming and expensive process and therefore adopting computational predictions would contribute to quicker and cost-effective drug discovery. Computational intelligence has played a significant part during the pandemic by designing applications for tracking of the community spread of the infection, processing and analyzing chest images and also developing computational tools and software for predictive analysis that contribute to the drug discovery channel. In this chapter, we provide a brief overview of the applications of computational intelligence and predictive analytics in screening potential lead molecules against COVID-19 with an emphasis on the drug repurposing. Bioinformatic tools and software are associated with the molecular targets, especially protein structure prediction, energy minimization of the predicted structures, binding site predictions, different ligand databases, virtual screening based on drug likeliness, pharmacokinetic and toxicity predictions, molecular docking and interaction modeling analysis along with various computational biology tools and software. This chapter also highlights the predictions of the binding potential of the few antibiotics that can be repurposed against the severe acute respiratory syndrome-coronavirus-2 targets by several computational biology tools and resources. Therefore, this chapter certainly enlightens with various approaches to computational intelligence and predictive analytics that would aid in fastening the process of drug discovery.