Abstract

OPTIMIZING PERFORMANCE OF VIRTUAL SCREENING BY USING MOLECULAR DOCKING

Komal P. Miskin, Anushka B. Gadhave Deshmukh, Sandhya P. Kadam, Dr. Prakash

Abstract

Molecular docking is a computer-based method that helps scientists understand how two molecules, such as a drug (ligand) and a protein (receptor), fit and interact with each other. It predicts the binding shape, binding strength, and how they work together inside the body. Docking is widely used in drug design, helping researchers create new medicines by studying molecular interactions. Recently, it has also been used in food science to study how nutrients, food components, and even harmful substances interact with biological molecules. This method is becoming popular because it can predict experimental results, save time, and reduce the need for early laboratory testing. This review explains the basic theory behind molecular docking, the software used, and its applications in food science and safety. It also summarizes how the docking process is performed.

Keywords: Molecular docking; rigid body docking; Virtual screening; flexible body docking; Nutraceutical; Computational chemistry; Probiotics.