Author(s):
Anagha Bagal, Tai Borkar, Trupti Ghige, Anushka Kulkarni, Aakanksha Kumbhar, Ganesh Devane, Sachin Rohane
Email(s):
ganeshdevane16@gmail.com
DOI:
10.52711/0974-4150.2022.00020 
Address:
Anagha Bagal, Tai Borkar, Trupti Ghige, Anushka Kulkarni, Aakanksha Kumbhar, Ganesh Devane*, Dr. Sachin Rohane
Department of Pharmacy, Yashoda Technical Campus, Satara, 415003.
*Corresponding Author
Published In:
Volume - 15,
Issue - 2,
Year - 2022
ABSTRACT:
Molecular docking has been widely employed as a fast and inexpensive technique in past decades, both in academic and industrial setting. Although this discipline has now had enough time to consolidate, many aspects remain challenging and there is still not a straightforward and accurate route to readily pinpoint true ligands among a set of molecules, nor to identify with precision the correct ligand conformation within the binding pocket of a given target molecule. Nevertheless, new approaches continue to be developed and the volume of published works grows at a rapid pace. That’s why this review is focused on docking. This review presents the overview of the method and attempt to highlight recent developments regarding four main aspects of molecular docking approaches: (i) the available benchmarking sets, highlighting their advantages and caveats, (ii) the advances in consensus methods, (iii) recent algorithms and applications using fragment-based approaches, and (iv) the use of machine learning algorithms in molecular docking. These recent developments incrementally contribute to an increase in accuracy and are expected, given time, and together with advances in computing power and hardware capability, to eventually accomplish the full potential of this area.
Cite this article:
Anagha Bagal, Tai Borkar, Trupti Ghige, Anushka Kulkarni, Aakanksha Kumbhar, Ganesh Devane, Sachin Rohane. Molecular Docking – Useful Tool in Drug Discovery. Asian Journal of Research in Chemistry. 2022; 15(2):129-2. doi: 10.52711/0974-4150.2022.00020
Cite(Electronic):
Anagha Bagal, Tai Borkar, Trupti Ghige, Anushka Kulkarni, Aakanksha Kumbhar, Ganesh Devane, Sachin Rohane. Molecular Docking – Useful Tool in Drug Discovery. Asian Journal of Research in Chemistry. 2022; 15(2):129-2. doi: 10.52711/0974-4150.2022.00020 Available on: https://ajrconline.org/AbstractView.aspx?PID=2022-15-2-4
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