A REVIEW ON MOLECULAR DOCKING AND ITS APPLICATION

Molecular Docking is powerful computer strategy, critical in drug development, structural biology, and biomolecular interaction researchproviding a thorough grasp of its importance in modern scientific study. Molecular docking involves forecasting how a small molecule, often a potential medication, will interact with a target biomolecule like DNA or a protein. This process examines the spatial and energetic compatibility of the ligand with the active site of the receptor, assisting in the discovery of new drug candidates, refining existing compounds, and understanding the intricate interactions between drugs and receptors. Molecular Docking a computational tool that evaluates and ranks different ligand-receptor conformations based on their binding energies. An accurate scoring function is imperative for distinguishing high-affinity ligands from low-affinity ones, this makes it possible to identify potential medication candidates for validation in experiments. Molecular docking finds application in various domains of Drug Progress, comprisingstructure-based medication development, virtual screening,lead optimization.When creating a medicine based on structure, the target biomolecules three-dimensional structure is employed to guide the ligand selection that will communicate with the region that is active. Virtual examination accelerates the discovery of potential drug properties by rapidly evaluating large compound libraries. Lead optimization, on the other hand, is facilitated through iterative docking studies aimed at enhancing binding affinity and pharmacological properties. The field of molecular docking has seen a proliferation of diverse techniques designed to address the unique challenges of structure-based drug design and biomolecular interaction analysis. This report provides an in-depth examination of thedistinct methodologies of docking, its principles, applications, and their importance in advancing our understanding of molecular interactions in different contexts.The diversity of docking methods arises from the need to accommodate different types of molecules, target structures, and research objectives.