REVIEW ON MOLECULAR DOCKING IN DRUG DESIGN AND DISCOVERY
1 Research Scholar Department of Pharmacy, Siddhi's Institute of Pharmacy, Nandgaon, Maharashtra, India.
2 Assistant Professor, Siddhi's Institute of Pharmacy, Nandgaon, Maharashtra, India.
* Corresponding Author
ORCID Details
Supriya Tekade: https://orcid.org/ 0009-0000-8747-2235
Girish kokate: https://orcid.org/0009-0008-7274-630X
Pragati Tekade : https://orcid.org/ 0009-0003-9214-9637
Namrta Isame: https://orcid.org/0009-0009-8538-8035
Renuka Rothe :https://orcid.org/0009-0001-7603-7833
Vaishali Javare :https://orcid.org/0009-0007-9878-4331
Review
International Journal of Biological and Pharmaceutical Sciences Archive, 2026, 12(02), 091–103.
Article DOI: 10.53771/ijbpsa.2026.12.2.0102
Publication history:
Received on 08 September 2026; revised on 23 October 2026; accepted on 24 October 2026
Abstract:
The field of computer aided drug design and discovery (CADDD) is a rapidly growing area that has seen many successes in the last few years. Many giant pharmaceutical companies, in addition to academia, adopt CADDD for drug lead discovery. The explosion of structural informatics, genomics and proteomic plays a major role in leading the efforts towards modern era drug discovery and development. Enormous research from the last two decades has been pursued to study various docking algorithms and predicting the active site of the molecule. Various docking programs were developed to visualize the 3D structure of the molecule and the docking score can also be analyzed with the aid of different computational methods. Molecular Docking is a structure-based virtual screening (SBVS) that is used to place the computer-generated three-dimensional Structures of small molecules into a target structure in a variety of positions, conformations and orientations. Protein-ligand docking is a new concept with a variety of applications. It acts as a vivacious explore domain because of its significance to structure-based drug design (SBDD), Lead Optimization, Evaluation of Biochemical pathways, in De Novo drug design. In this Review the whole description on Molecular Docking is mentioned here. Through Molecular Docking the Binding mode and affinity of the complex so formed is estimated and thus helps in the Molecular Recognition Process docking towards discovery of new drug leads.
Keywords:
Binding Affinity, Computer-Aided Drug Design and Discovery (CADDD), De Novo Drug Design, Lead Optimization, Molecular Docking.
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