Recent Trends in Drug Design and Discovery.

Structure-based drug design is a wide area of identification of selective inhibitors of a target of interest. From the time of the availability of three dimensional structure of the drug targets, mostly, the proteins, many computational methods had emerged to address the challenges associated with drug design process. Particularly, drug-likeness, druggability of the target protein, specificity, off-target binding, etc., are the important factors to determine the efficacy of new chemical inhibitors. As the size of the biological data shows a continuous growth, new computational algorithms and analytical methods are being developed with different objectives. It covers a wide area, from protein structure prediction to drug toxicity prediction. Moreover, the computational methods are available to analyze the structural data of varying types and sizes of which, most of the semi-empirical force field and quantum mechanics based molecular modeling methods showed a proven accuracy towards analyzing small structural data sets while statistics based methods such as machine learning and other specific data analytics methods are robust for large scale data analysis. In many cases, a coupled approach of both the extreme methods were also used to demonstrate with the plausible outcome. In this chapter, we focus on the recent developments in the structure-based drug design using advanced molecular modeling techniques in conjunction with machine learning and other data analytics methods. Natural products based drug discovery is also discussed.