Molecular Modeling: A Dominant Technique for Drug Design and Molecular Docking

Abstract

Molecular modeling permits us teach chemistry better by providing best tools for scrutinizing, understanding, explaining and discovering phenomena. The computational chemistry programmes agree to scientists to produce and present molecular data. Interaction of macromolecular receptors and small drug molecules is a necessary step in regulatory mechanisms, pharmacological actions of drugs, toxic side effects, etc. The process of docking a ligand to a binding site tries to copycat the natural course of interaction of the ligand and its receptor via a lowest energy pathway.

Keywords: computational chemistry, drug design, molecular modeling, molecular docking,
molecular visualization.