Manipal Journal of Science and Technology


Drug designing is an important step of defending health care. This is the central stage in the treatment of various diseases and ailments. In this paper, the process of drug designing has been discussed in detail. The meaning of drug designing and its traditional and rational methodologies has been briefly described. Further, the process of computer-aided drug design has been explained extensively. The different methods such as structure and ligand-based drug design and extraction of respective pharmacophores have been described. In addition, virtual screening methods such as docking, drug-likeness prediction and molecular dynamics (MD) simulation are discussed. Finally, the real-life applications and examples employing computational drug design approaches have been described.

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