Role of Computational Methods in Pharmaceutical Sciences

Over the past two decades computational methods have eased up the financial and experimental burden of early drug discovery process. The in silico methods have provided support in terms of databases, data mining of large genomes, network analysis, systems biology on the bioinformatics front and structure–activity relationship, similarity analysis, docking, and pharmacophore methods for lead design and optimization. This review highlights some of the applications of bioinformatics and chemoinformatics methods that have enriched the field of drug discovery. In addition, the review also provided insights into the use of free energy perturbation methods for efficiently computing binding energy. These in silico methods are complementary and can be easily integrated into the traditional in vitro and in vivo methods to test pharmacological hypothesis.