Abstract

“A REVIEW ARTICLE ON MOLECULAR DOCKING: FROM BASIC PRINCIPLES TO ADVANCE APPLICATION”

Miss Sakshi Banduji Deshmukh*, Prof. Suraj P. Rajurkar, Mr. Nikhil Rupchand Rathod, Miss Prerna Shrikumar Deodhagale, Miss Shruti Panjabrao Kadam, Mr. Priyanshu Yogeshwar Chaudhari

ABSTRACT

The main aim of this study is to provide a thorough review of the role and importance of molecular docking in drug discovery. This involves analyzing the different approaches and methodologies employed in molecular docking, along with an investigation of the techniques used for interpreting and validating docking outcomes. Molecular docking is a technique in which small molecules are positioned within a macromolecular structure to evaluate their complementarity at the binding sites. It is an active area of research with wide-ranging applications in structure-based drug design, lead optimization, and the study of biochemical pathways, making it one of the most valuable tools in drug development. The success of a docking experiment depends on three key factors: docking accuracy, ranking precision, and computational efficiency. Due to variations in these parameters, it is challenging to draw a universal conclusion about docking outcomes.

Keywords: Molecular Docking, Rigid body, Ligand, scoring functions, algorithm, flexible.