Bioinformatics and Cheminformatics Tools in Early Drug Discovery
Palak K. Parikh, Jignasa Savjani, Anuradha Ketan Gajjar, Mahesh T. Chhabria · 2023
Drug discovery is an important domain of research for chemical scientists and pharmaceutical industries. However, this process encompasses several challenges of increasing cost, high time consumption, off-target delivery and a high risk of failure. The advances in bioinformatics and cheminformatics have modernized this process by integrating computational tools and contributed significantly to overcoming challenges and complexity observed at different stages of the drug discovery and development pipeline. Different computer aided drug design (CADD) approaches are employed at almost every stage of the early discovery process to identify molecules that have desirable characteristics to make acceptable drugs. The present chapter discusses various CADD approaches along with major available tools and software used in the rational designing of drugs. Thus, the main aim of present compilation is to provide an outline of different computational approaches along with their effective applications in the early drug discovery.