Structure-based drug design to augment hit discovery

Several technology-based strategies have been developed to address the significance of the two phases of drug discovery: hit identification and lead identification. Structure-based drug design (SBDD), a method that depends on possessing the knowledge of 3D structures of biological targets, is growing swiftly with the development of new technologies for searching potential ways to combat disease. The past decade has evidenced a threefold increase in the amount of software and tools in the online repositories. Herein, we review the in silico strategies and modules applied at the level of hit identification and confer the different challenges with possible solutions in enhancing the success rate of the ‘hit-to-lead’ phase that could eventually help the progress of SBDD in the drug discovery arena.