A popular the computer method used in drug development and molecular biology is known as molecular docking which estimates the ideal orientation of small molecules, or ligands when they attach to a target protein, or receptor. Understanding the mechanisms of therapeutic action and improving lead compounds depend on this interaction. Molecular docking is a technique that efficiently tests large compound libraries by using algorithms that duplicate the binding process to identify possible therapeutic candidates with high affinity and specificity. Its predicted accuracy has been greatly enhanced by developments in scoring algorithms and molecular docking software, making it an essential instrument for recent pharmacological research. Important elements of the docking process include online examining techniques, molecules energetic models, along with calculations of binding energies.