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Abstract

The field of computer-aided drug design and discovery (CADD) has been growing rapidly in recent years, with many successes. Both large pharmaceutical companies and academia use CADD for drug lead discovery. Advances in structural informatics, genomics, and proteomics have been vital in modern drug discovery and development. Research over the past two decades has focused on studying different docking algorithms to predict the active site of a molecule. Various docking programs have been developed to visualize the 3D structure of a molecule, and docking scores can be analysed using different computational methods. Molecular Docking is a structure-based virtual screening (SBVS) technique used to position computer-generated three-dimensional structures of small molecules into a target structure in various positions, conformations, and orientations. Protein-ligand docking is a new concept that has various applications and is significant in structure-based drug design (SBDD), Lead Optimization, and Evaluation of Biochemical pathways, as well as in De Novo drug design. This review provides a comprehensive explanation of Molecular Docking and how it helps in the Molecular Recognition Process towards the discovery of new drug leads by estimating the binding mode and affinity of the complex formed.

Keywords

Molecular Docking, Computer-aided drug design [CADD], Structure-based drug design [SBDD], Structure-based virtual screening [SBVS], Protein data bank [PDB], Three-dimensional [3D]

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Shubhangi H. Bhowate
Corresponding author

Department of Pharmaceutical Chemistry, Priyadarshini J. L. College of Pharmacy, Nagpur, Maharashtra, India- 440016

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Dr. Dinesh R. Chaple
Co-author

Department of Pharmaceutical Chemistry, Priyadarshini J. L. College of Pharmacy, Nagpur, Maharashtra, India- 440016

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Dr. Alpana J. asnani
Co-author

Department of Pharmaceutical Chemistry, Priyadarshini J. L. College of Pharmacy, Nagpur, Maharashtra, India- 440016

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Pranita I. Rathod
Co-author

Department of Pharmaceutical Chemistry, Priyadarshini J. L. College of Pharmacy, Nagpur, Maharashtra, India- 440016

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Aishwarya V. Lichade
Co-author

Department of Pharmaceutical Chemistry, Priyadarshini J. L. College of Pharmacy, Nagpur, Maharashtra, India- 440016

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Vaishnavi S. Bhure
Co-author

Department of Pharmaceutical Chemistry, Priyadarshini J. L. College of Pharmacy, Nagpur, Maharashtra, India- 440016

Shubhangi H. Bhowate*, Dr. Dinesh R. Chaple, Dr. Alpana J. asnani, Pranita I. Rathod, Aishwarya V. Lichade, Vaishnavi S. Bhure, Molecular Docking: A Powerful Tool In Modern Drug Discovery And Its Approaches, Int. J. in Pharm. Sci., 2023, Vol 1, Issue 10, 170-181. https://doi.org/10.5281/zenodo.10017630

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