Abstract

MOLECULAR DOCKING AND ITS APPLICATION TOWARDS MODERN DRUG DISCOVERY

Satyender Kumar, Deepika Purohit, Parijat Pandey and Neeta*

ABSTRACT

Various drug discovery programs have employed molecular modeling methods in pharmaceutical research for studying the complex chemical and biological systems. Experimental and computational strategies when used in combination, plays a very important role in the development and identification of novel compounds. The method of molecular docking is being broadly utilized in modern drug design, for exploring the confirmation of ligand within the target's binding sites. With molecular docking the binding energy of the ligand with receptor can also be estimated. For this purpose, various docking algorithms are available nowadays and it is very important to understand the limitations and advantages of each of these methods for developing efficient strategies and for generating appropriate results. In this review the basics of computational drug designing process has been discussed along with introduction molecular docking method and its application in drug discovery and medicinal chemistry.

Keywords: Drug discovery, computer aided drug design, molecular modeling, molecular docking.