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Applications of Molecular Docking: Its Impact and Importance outside the Purview of Drug Discovery

Applications of Molecular Docking: Its Impact and Importance outside the Purview of Drug Discovery

Josephine Anthony, Vijaya Raghavan Rangamaran, Kumar T. Shivasankarasubbiah, Dharani Gopal, Kirubagaran Ramalingam
Copyright: © 2016 |Pages: 29
ISBN13: 9781522503620|ISBN10: 1522503625|EISBN13: 9781522503637
DOI: 10.4018/978-1-5225-0362-0.ch011
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MLA

Anthony, Josephine, et al. "Applications of Molecular Docking: Its Impact and Importance outside the Purview of Drug Discovery." Applied Case Studies and Solutions in Molecular Docking-Based Drug Design, edited by Siavoush Dastmalchi, et al., IGI Global, 2016, pp. 278-306. https://doi.org/10.4018/978-1-5225-0362-0.ch011

APA

Anthony, J., Rangamaran, V. R., Shivasankarasubbiah, K. T., Gopal, D., & Ramalingam, K. (2016). Applications of Molecular Docking: Its Impact and Importance outside the Purview of Drug Discovery. In S. Dastmalchi, M. Hamzeh-Mivehroud, & B. Sokouti (Eds.), Applied Case Studies and Solutions in Molecular Docking-Based Drug Design (pp. 278-306). IGI Global. https://doi.org/10.4018/978-1-5225-0362-0.ch011

Chicago

Anthony, Josephine, et al. "Applications of Molecular Docking: Its Impact and Importance outside the Purview of Drug Discovery." In Applied Case Studies and Solutions in Molecular Docking-Based Drug Design, edited by Siavoush Dastmalchi, Maryam Hamzeh-Mivehroud, and Babak Sokouti, 278-306. Hershey, PA: IGI Global, 2016. https://doi.org/10.4018/978-1-5225-0362-0.ch011

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Abstract

Computational tools have extended their reach into different realms of scientific research. Often coupled with molecular dynamics simulation, docking provides comprehensive insight into molecular mechanisms of biological processes. Influence of molecular docking is highly experienced in the field of structure based drug discovery, wherein docking is vital in validating novel lead compounds. The significance of molecular docking is also understood in several environmental and industrial research, in order to untangle the interactions among macromolecules of non-medical interest. Various processes such as bioremediation (REMEDIDOCK), nanomaterial interactions (NANODOCK), nutraceutical interactions (NUTRADOCK), fatty acid biosynthesis (FADOCK), and antifoulers interactions (FOULDOCK) find the application of molecular docking. This chapter emphasizes the involvement of computational techniques in the aforementioned fields to expand our knowledge on macromolecular interacting mechanisms.

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