Protein Docking and Drug Design

Protein docking is integral to structure-based drug design and molecular biology. The recent surge of big data in biology, the demand for personalised medicines, evolving pathogens and increasing lifestyle-associated risks, asks for smart, robust, low-cost and high-throughput drug design. Computer-aided drug design techniques allow rapid screening of ultra-large chemical libraries within minutes. This is immensely necessary to the drug discovery pipeline, which is presently burdened with high attrition rates, failures, huge capital and time investment. With increasing drug resistance and difficult druggable targets, there is a growing need for novel drug scaffolds which is partly satisfied by fragment based drug design and de novo methods. The chapter discusses various aspects of protein docking and emphasises on its application in drug design.