Molecular Modeling and Drug Design Techniques in Microbial Drug Discovery

Bacterial infection and its resistance have become a major human health concern worldwide, and the number of resistant bacteria is increasing daily. Hence, antibacterial agents should possess the capability of treating resistant infections and have novel mode of action. Conventional drug development approaches are time-consuming and involve huge investments, and they frequently result in failure at the clinical trial phase due side effects. Modern computational approaches are an alternative to conventional modes and are the most effective, greatly improving on the former drug target identification and optimization of the lead compound. In this chapter, we focus on the advent of a few such computational approaches and the classical methods they aid in the identification of potential lead molecules. These techniques may be used as a resource to complement drug discovery programs for novel antibiotic discovery.