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Molecular Docking – Useful Tool in Drug Discovery


Affiliations
1 Department of Pharmacy, Yashoda Technical Campus, Satara, 415003., India
2 Department of Pharmacy, Yashoda Technical Campus, Satara, 415003, India
     

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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.

Keywords

Drug Design, Molecular Docking, AUTODOCK4.
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  • Molecular Docking – Useful Tool in Drug Discovery

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Authors

Anagha Bagal
Department of Pharmacy, Yashoda Technical Campus, Satara, 415003., India
Tai Borkar
Department of Pharmacy, Yashoda Technical Campus, Satara, 415003., India
Trupti Ghige
Department of Pharmacy, Yashoda Technical Campus, Satara, 415003, India
Anushka Kulkarni
Department of Pharmacy, Yashoda Technical Campus, Satara, 415003, India
Aakanksha Kumbhar
Department of Pharmacy, Yashoda Technical Campus, Satara, 415003., India
Ganesh Devane
Department of Pharmacy, Yashoda Technical Campus, Satara, 415003., India
Dr. Sachin Rohane
Department of Pharmacy, Yashoda Technical Campus, Satara, 415003., India

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.

Keywords


Drug Design, Molecular Docking, AUTODOCK4.

References