Abstract
Computer-aided drug discovery (CADD) has revolutionized the field of
pharmaceutical research by speeding up the identification of potential drug candidates.
Molecular docking, a well-known technique within CADD, plays a crucial role in
predicting and evaluating the binding affinity of small molecules to target proteins.
This essay explores the principles, methodologies, applications, and advancements of
molecular docking in the context of drug discovery. Additionally, it highlights the
impact of molecular docking in accelerating the development of targeted therapeutics.
By shedding light on the remarkable potential of molecular docking, this essay aims to
underscore its significance in the ongoing pursuit of novel drugs and personalized
medicine.
Keywords: Electrostatic interactions, Hydrogen bonding, In silico techniques, Molecular docking, Protein-ligand interactions, Scoring functions, Target identification.
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