"a Review Article on Molecular Docking: From Basic Principles to Advance Application"
Year: 2025
Type: article
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.
Author: Miss Sakshi Banduji Deshmukh1*, Prof. Suraj P. Rajurkar2, Mr. Nikhil Rupchand Rathod3, Miss Prerna Shrikumar Deodhagale4, Miss Shruti Panjabrao Kadam5, Mr. Priyanshu Yogeshwar Chaudhari6
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7104901736
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