In Silico Molecular Modelling: Key Technologies in the Drug Discovery Process to Combat Multidrug Resistance

Drug discovery using advanced computational biology approaches is an emerging field in medical science and holds the promise towards identification of new drugs. The multidrug resistance in bacterial strains is a matter of serious concern specifically related to the pathogens associated with public health. Numerous strategies have been developed in the recent past to combat the MDR concerns. However, still due to upcoming new evolution mechanisms of bacterial strains, the issue has been addressed only to a limited extent. Pertaining to the limitations of molecular techniques, multiple in silico approaches are in trend with great advancements. This chapter is focused toward the description on several in silico techniques for drug discovery with an idea of target identification, namely, virtual screening, molecular docking, MD simulation, QSAR and pharmacophore modelling. In addition to multi-target identification, the structural genomics has also been illustrated which involves the three-dimensional structure predictions of proteins for better understanding to design drugs against MDR.