GENIUS In Silico Screening Technology for HCV Drug Discovery

Author(s): Vaishali M. Patil, Neeraj Masand, Satya P. Gupta

Journal Name: Current Drug Discovery Technologies

Volume 13 , Issue 4 , 2016

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Abstract:

The various reported in silico screening protocols such as molecular docking are associated with various drawbacks as well as benefits. In molecular docking, on interaction with ligand, the protein or receptor molecule gets activated by adopting conformational changes. These conformational changes cannot be utilized to predict the 3D structure of a protein-ligand complex from unbound protein conformations rigid docking, which necessitates the demand for understanding protein flexibility. Therefore, efficiency and accuracy of docking should be achieved and various available/developed protocols may be adopted. One such protocol is GENIUS induced-fit docking and it is used effectively for the development of anti-HCV NS3-4A serine protease inhibitors. The present review elaborates the GENIUS docking protocol along with its benefits and drawbacks.

Keywords: Virtual screening, GENIUS induced-fit docking, in silico, molecular docking, ligand-protein interactions, structure-based drug design.

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Article Details

VOLUME: 13
ISSUE: 4
Year: 2016
Published on: 15 November, 2016
Page: [189 - 198]
Pages: 10
DOI: 10.2174/1570163813666161006113011
Price: $65

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