An Overview of Molecular Docking

Abstract

Molecular docking is a crucial computational method used to predict the preferred orientation of one molecule to another when bound together to form a stable complex. This technique plays a vital role in virtual screening and database exploration to identify novel therapeutic candidates from a range of chemical scaffolds. There are two primary types of molecular docking: rigid docking and flexible docking. Rigid docking assumes that the molecules are stiff and searches for a 3D transformation that yields the best fit between two molecules based on a scoring function. This approach can be applied in the absence of a receptor or when receptor-binding activity is present, allowing for the generation of ligand conformation. In contrast, flexible docking takes into account the flexibility of molecules, enabling a more accurate prediction of molecular interactions. This abstract provides an overview of the types of molecular docking, highlighting the importance of this technique in drug discovery and development.