ISSN2320-2882
Impact Factor9.17
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ESTD2013
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Paper Title
"Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery"
Authors
Ruchit V. tumbada , Prathamesh R. Awade , Ajinkya Pawar , Tufail Dana , M.B.Nikam
Keywords
Molecular Docking, Drug Discovery, Structure-Based Drug Design (SBDD), Virtual Screening, Scoring Functions, Artificial Intelligence, Molecular Dynamics, Computational Pharmacology, Binding Affinity, Therapeutic Discovery
Abstract
Molecular docking has become a cornerstone technique in structure-based drug design (SBDD), allowing researchers to predict the interaction and binding affinity between a small molecule (ligand) and a biological macromolecule (receptor). Over the past two decades, rapid advances in computational biology, structural genomics, and artificial intelligence have transformed molecular docking into a highly efficient and accurate method for virtual screening, lead optimization, and mechanism elucidation. This review provides a comprehensive overview of the principles, mechanisms, and recent advancements in molecular docking, emphasizing its application in modern therapeutic discovery. It discusses the basic workflow of docking, including target preparation, ligand optimization, binding site analysis, scoring functions, and result validation. Furthermore, recent developments such as flexible docking algorithms, molecular dynamics-coupled docking, and AI-driven predictive models are highlighted for their impact on improving docking accuracy and computational efficiency. The article also explores the role of molecular docking in identifying potential leads against diseases such as cancer, diabetes, neurodegenerative disorders, and viral infections. By bridging theoretical chemistry and pharmaceutical innovation, molecular docking continues to play an essential role in accelerating the drug discovery pipeline and shaping the future of personalized medicine.
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IJCRT — journal style
""Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery"", IJCRT - International Journal of Creative Research Thoughts (www.ijcrt.org), ISSN:2320-2882, Vol.13, Issue 11, page no.g59-g69, November 2025, Available :https://ijcrt.org/papers/IJCRT2511716.pdf
APA — 7th edition
tumbada, R. V., Awade, P. R., Pawar, A., Dana, T., & M.B.Nikam. (2025). "Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery". International Journal of Creative Research Thoughts, 13(11), g59-g69. https://ijcrt.org/viewpaperforall.php?paper=IJCRT2511716
MLA — 9th edition
tumbada, Ruchit V., et al. ""Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery"." International Journal of Creative Research Thoughts, vol. 13, no. 11, 2025, pp. g59-g69, https://ijcrt.org/viewpaperforall.php?paper=IJCRT2511716.
Chicago — 17th, bibliography
tumbada, Ruchit V., et al. ""Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery"." International Journal of Creative Research Thoughts 13, no. 11 (2025): g59-g69. https://ijcrt.org/viewpaperforall.php?paper=IJCRT2511716.
Harvard — author–date
tumbada, R.V. et al. (2025) '"Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery"', International Journal of Creative Research Thoughts, 13(11), pp. g59-g69. Available at: https://ijcrt.org/viewpaperforall.php?paper=IJCRT2511716
IEEE — numbered reference
R. V. tumbada, P. R. Awade, A. Pawar, T. Dana and M.B.Nikam, ""Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery"," IJCRT, vol. 13, no. 11, pp. g59-g69, Nov. 2025.
Vancouver — biomedical
tumbada RV, Awade PR, Pawar A, Dana T, M.B.Nikam. "Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery". IJCRT. 2025 Nov;13(11):g59-g69.
AMA — 11th edition
tumbada RV, Awade PR, Pawar A, Dana T, M.B.Nikam. "Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery". IJCRT. 2025;13(11):g59-g69. Accessed at https://ijcrt.org/viewpaperforall.php?paper=IJCRT2511716
BibTeX — Zotero, Mendeley, LaTeX
@article{IJCRT2511716,
author = {Ruchit V. tumbada and Prathamesh R. Awade and Ajinkya Pawar and Tufail Dana and M.B.Nikam},
title = {"Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery"},
journal = {International Journal of Creative Research Thoughts},
volume = {13},
number = {11},
pages = {g59-g69},
year = {2025},
month = {November},
issn = {2320-2882},
url = {https://ijcrt.org/viewpaperforall.php?paper=IJCRT2511716}
}
RIS — EndNote, RefWorks
TY - JOUR
AU - tumbada, Ruchit V.
AU - Awade, Prathamesh R.
AU - Pawar, Ajinkya
AU - Dana, Tufail
AU - M.B.Nikam
TI - "Recent Advances in Molecular Docking: From Theory to Therapeutic Discovery"
T2 - International Journal of Creative Research Thoughts
JA - IJCRT
VL - 13
IS - 11
PY - 2025
SN - 2320-2882
UR - https://ijcrt.org/viewpaperforall.php?paper=IJCRT2511716
SP - g59-g69
ER -
Issue
Volume 13 Issue 11,
November-2025
Pages : g59-g69
Article Information
- Published In
- International Journal of Creative Research Thoughts — Volume 13, Issue 11, November 2025
- Pages
- g59-g69
- Published
- November 2025
- Registration ID
- IJCRT_296967
- Published Paper ID
- IJCRT2511716
- Research Area
- Pharmacy All
- Author Type
- Indian Author
- Location
- Malegaon, Maharashtra, India
- Peer Review
- Request Peer Review Report
- Licence
- CC BY 4.0 · Open Access
- ISSN & Impact Factor
- 2320-2882 · IF 9.17
- Downloads
- 187
- Permanent Link
- https://ijcrt.org/viewpaperforall.php?paper=IJCRT2511716
- Published Paper PDF
- https://ijcrt.org/papers/IJCRT2511716.pdf
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International Journal of Creative Research Thoughts
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