Over the last few decades, computer-aided drug design has emerged as a powerful technique playing a
crucial role in the development of new drug molecules. Structure-based drug design and ligand-based drug design
are two methods commonly used in computer-aided drug design. In this article, we discuss the theory behind both methods, as well as
their successful applications and limitations. To accomplish this, we reviewed structure based and ligand based virtual screening processes.
Molecular dynamics simulation, which has become one of the most influential tool for prediction of the conformation of small
molecules and changes in their conformation within the biological target, has also been taken into account. Finally, we discuss the principles
and concepts of molecular docking, pharmacophores and other methods used in computer-aided drug design.
Keywords: Computer-aided drug design, structure-based drug design, ligand-based drug design, virtual screening, pharmacophore, QSAR,
molecular docking, molecular dynamics.
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