Computational tools are a boon for pharmaceutical industries and
researchers to design and develop novel drugs against the constantly emerging drugresistant strains. Drugs are created by manipulating molecules and representing them in
three-dimensional structures. The designed molecules and their related
physicochemical properties are called molecular docking. Various computational
strategies are formulated to predict biological and chemical properties based on
chemistry and an analytical basis. Molecular docking is a promising aid for drug design
and a rapid task setter that promotes identifying a valuable position in the modern
scenario of structure-based drug design. The current era has developed a platform for
investigating target molecules' 3D structures and virtual screening between receptor
and molecule. Docking score analysis is done using computer-based drug design tools.
Docking score is a structural-based virtual screening method that positions a target
molecule's structure. This improves the visualization of the orientation and
conformation and refines the complexities associated with the lead molecule and
biological pathway estimation, aiming to achieve the highest level of predictive
accuracy. Ligand and protein docking deals with sampling algorithms, scoring
functions, and the availability of diverse software.
Keywords: Conformational sampling, Computer-aided drug design, Drug discovery, Molecular docking, Scoring functions, Virtual screening.
