Predicting and Dissecting High-order Molecular Complexity by Information-driven Biomolecular Docking

Abstract

Drug discovery today is moving towards the development of more complicated agents, especially in the field of antimicrobial drug design. In order to enhance lead compounds potency and optimize the design of more successful lead molecules, the incorporation of structural knowledge is deemed necessary (Hajduk and Greer, 2007). This process is called structure-based drug design (SBDD), the process of finding new medications based on the knowledge of the structure and function of the biological target of interest, generally by using computer modelling (docking).