Author(s):
R. Akshaya, D. Chaitanya Dixit, M. Sri Ramachandra
Email(s):
chandram143@gmail.com
DOI:
10.52711/2231-5659.2025.00041 
Address:
R. Akshaya, D. Chaitanya Dixit, M. Sri Ramachandra*
Department of Pharmacology, Dr. K.V. Subbareddy Institute of Pharmacy, Dupadu, Kurnool, 518218.
*Corresponding Author
Published In:
Volume - 15,
Issue - 3,
Year - 2025
ABSTRACT:
Molecular docking is indeed a decisive computational technique in computer-aided drug design (CADD), playing a significant role in understanding the interactions between small particles and target proteins. The review you've provided offers a comprehensive explanation of the development of search algorithms like Monte Carlo and Tabu search methods, which aim to discover new leads for compounds effectively. The continuous advancements in search algorithms have significantly enhanced the accuracy of molecular docking studies, leading to more precise results in drug discovery and development. The utilization of scoring functions such as consensus and fragment-based methods has proven instrumental in evaluating the binding affinity between molecules and assessing the biological activity of compounds by analysing their interactions with potential targets. Various software tools like Auto Dock 4, Auto Dock Vina, FlexX, Glide, and Gold are commonly used in designing the structures of target proteins, enabling researchers to conduct efficient molecular docking studies. The applications of molecular docking in drug design have progressed over time, facilitating the study of molecular recognition processes and aiding in the identification of potential drug candidates. Overall, a clear understanding of molecular docking techniques, approaches, models, search algorithms, scoring functions, and their applications is vital for advancing drug discovery and development processes. It's impressive to see how these advancements continue to drive innovation in the field and contribute to the development of novel therapeutic solutions.
Cite this article:
R. Akshaya, D. Chaitanya Dixit, M. Sri Ramachandra. Review on the Evolving Landscape of Molecular Docking in Drug Discovery. Asian Journal of Research in Pharmaceutical Sciences. 2025; 15(3):275-6. doi: 10.52711/2231-5659.2025.00041
Cite(Electronic):
R. Akshaya, D. Chaitanya Dixit, M. Sri Ramachandra. Review on the Evolving Landscape of Molecular Docking in Drug Discovery. Asian Journal of Research in Pharmaceutical Sciences. 2025; 15(3):275-6. doi: 10.52711/2231-5659.2025.00041 Available on: https://ajpsonline.com/AbstractView.aspx?PID=2025-15-3-8
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