Computer‐assisted Methods and Tools for Structure‐ and Ligand‐based Drug Design
Saurav Kumar Mishra, Sneha Roy, Tabsum Chhetri, John J. Georrge · 2024
Due to the increasing pandemic with the current emerging and ongoing pathogenesis, the situation to overcome is getting difficult for humans. The research community is keenly interested in the computational approach for therapeutics development, as we have seen in the current pandemic, i.e., COVID-19. Although the in silico -based experiment is not new for the research community, the increasing advancement in this approach is going day by day to the betterment of humankind. The available and earlier conventional approach strategies have been successful in developing novel drugs and therapeutics; however, they have a major drawback in the time cost. Interestingly, the current in silico and computer-assisted approaches are getting considerable interest due to their efficacy in accelerating drug development in terms of time and cost-effectiveness. Different new potential drug molecules have been designed through computational approaches. Computer-assisted drug discovery significantly impacts the overall drug discovery process through advanced approaches and high accuracy levels. Innovative computer-assisted drug discovery techniques allow researchers to integrate and screen bulk high-throughput biological data generated globally for drug repurposing or finding new indications for existing drugs. Therefore, this study aims to briefly introduce how structure- and ligand-based computational approaches were employed in drug discovery. The tools and databases used by the research community to perform these strategies were also described. Additionally, this chapter discusses the successful drugs that were designed using these approaches.