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Protein-Ligand Docking Methodologies and Its Application in Drug Discovery

Protein-Ligand Docking Methodologies and Its Application in Drug Discovery

Sanchaita Rajkhowa, Ramesh C. Deka
Copyright: © 2016 |Pages: 24
ISBN13: 9781522501152|ISBN10: 1522501150|EISBN13: 9781522501169
DOI: 10.4018/978-1-5225-0115-2.ch008
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MLA

Rajkhowa, Sanchaita, and Ramesh C. Deka. "Protein-Ligand Docking Methodologies and Its Application in Drug Discovery." Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery, edited by Siavoush Dastmalchi, et al., IGI Global, 2016, pp. 196-219. https://doi.org/10.4018/978-1-5225-0115-2.ch008

APA

Rajkhowa, S. & Deka, R. C. (2016). Protein-Ligand Docking Methodologies and Its Application in Drug Discovery. In S. Dastmalchi, M. Hamzeh-Mivehroud, & B. Sokouti (Eds.), Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery (pp. 196-219). IGI Global. https://doi.org/10.4018/978-1-5225-0115-2.ch008

Chicago

Rajkhowa, Sanchaita, and Ramesh C. Deka. "Protein-Ligand Docking Methodologies and Its Application in Drug Discovery." In Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery, edited by Siavoush Dastmalchi, Maryam Hamzeh-Mivehroud, and Babak Sokouti, 196-219. Hershey, PA: IGI Global, 2016. https://doi.org/10.4018/978-1-5225-0115-2.ch008

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Abstract

Molecular docking is a key tool in structural biology and computer-assisted drug design. Molecular docking is a method which predicts the preferred orientation of a ligand when bound in an active site to form a stable complex. It is the most common method used as a structure-based drug design. Here, the authors intend to discuss the various types of docking methods and their development and applications in modern drug discovery. The important basic theories such as sampling algorithm and scoring functions have been discussed briefly. The performances of the different available docking software have also been discussed. This chapter also includes some application examples of docking studies in modern drug discovery such as targeted drug delivery using carbon nanotubes, docking of nucleic acids to find the binding modes and a comparative study between high-throughput screening and structure-based virtual screening.

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