In Silico Approach in Drug Design and Drug Discovery: An Update

Drug design and drug discovery is a passionate, prolonged, and inter-disciplinary multistep process. The traditional drug discovery process is costly and time-consuming which demands hard work. The in silico approach has become indispensible for the drug discovery process. The in silico methods have been proved beneficial in the estimation of biological activities of chemical compounds against a target. Moreover, it has been used to examine the binding affinities towards the target and also used in the prediction of physicochemical properties depending upon their molecular and structural features of a broad range of chemical compounds. Besides, computational screening seems an important method to limit the cost, time, and manpower in comparison to the traditional drug discovery process. This chapter summarizes the importance and applications of various aspects of in silico approaches along with the examples where in silico methods have been applied in the drug discovery process.