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Recent Advancements in Docking Methodologies
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Author(s): Vijay Kumar Srivastav (Shri Govindram Seksaria Institute of Technology and Science, India), Vineet Singh (Shri Govindram Seksaria Institute of Technology and Science, India)and Meena Tiwari (Shri Govindram Seksaria Institute of Technology and Science, India)
Copyright: 2017
Pages: 28
Source title:
Oncology: Breakthroughs in Research and Practice
Source Author(s)/Editor(s): Information Resources Management Association (USA)
DOI: 10.4018/978-1-5225-0549-5.ch033
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Abstract
Nowadays molecular docking has become an important methodology in CADD (Computer-Aided Drug Design)-assisted drug discovery process. It is an important computational tool widely used to predict binding mode, binding affinity and binding free energy of a protein-ligand complex. The important factors responsible for accurate results in docking studies are correct binding site prediction, use of suitable small-molecule databases, consistent docking pose, high dock score with good MD (Molecular Dynamics), clarity whether the compound is an inhibitor or agonist, etc. However, still there are several limitations which make it difficult to obtain accurate results from docking studies. In this chapter, the main focus is on recent advancements in various aspects of molecular docking such as ligand sampling, protein flexibility, scoring functions, fragment docking, post-processing, docking into homology models and protein-protein docking.
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