What is meant by molecular docking?

Molecular docking is the study of how two or more molecular structures (e.g., drug and enzyme or protein) fit together [50]. In a simple definition, docking is a molecular modeling technique that is used to predict how a protein (enzyme) interacts with small molecules (ligands).

What is in silico molecular docking?

In in-silico molecular docking studies of bio-active peptides or chemical drug molecules that exert their action by binding with specific receptors provides evidence on binding conformation, pattern and affinity.

Who invented molecular docking?

The first molecular docking algorithm was developed in the 1980s by Kuntz et al. (1982); the receptor was approximated by a series of spheres filling its surface clefts, and the ligand by another set of spheres defining its volume.

Why docking study is important?

Macromolecular modeling by Docking studies provides most detailed possible view of drug-receptor interaction and has created a new rational approach to drug design where the structure of drug is designed based on its fit to three dimensional structures of receptor site, rather than by analogy to other active structures …

What software does molecular docking use?

List of protein-ligand docking software

What does silico mean?

Definition of in silico : in or on a computer : done or produced by using computer software or simulation in silico predictions dissect a frog in silico.

What is a docking study?

Docking is a computational procedure of searching for an appropriate ligand that fits both energetically and geometrically the protein’s binding site. In other words, it is a study of how two or more molecules e.g. ligand and protein, fit together.