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Application of Docking Methodologies in QSAR-Based Studies

Application of Docking Methodologies in QSAR-Based Studies

Omar Deeb, Heidy Martínez-Pachecho, Guillermo Ramírez-Galicia, Ramón Garduño-Juárez
Copyright: © 2016 |Pages: 27
ISBN13: 9781522503620|ISBN10: 1522503625|EISBN13: 9781522503637
DOI: 10.4018/978-1-5225-0362-0.ch002
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MLA

Deeb, Omar, et al. "Application of Docking Methodologies in QSAR-Based Studies." Applied Case Studies and Solutions in Molecular Docking-Based Drug Design, edited by Siavoush Dastmalchi, et al., IGI Global, 2016, pp. 29-55. https://doi.org/10.4018/978-1-5225-0362-0.ch002

APA

Deeb, O., Martínez-Pachecho, H., Ramírez-Galicia, G., & Garduño-Juárez, R. (2016). Application of Docking Methodologies in QSAR-Based Studies. In S. Dastmalchi, M. Hamzeh-Mivehroud, & B. Sokouti (Eds.), Applied Case Studies and Solutions in Molecular Docking-Based Drug Design (pp. 29-55). IGI Global. https://doi.org/10.4018/978-1-5225-0362-0.ch002

Chicago

Deeb, Omar, et al. "Application of Docking Methodologies in QSAR-Based Studies." In Applied Case Studies and Solutions in Molecular Docking-Based Drug Design, edited by Siavoush Dastmalchi, Maryam Hamzeh-Mivehroud, and Babak Sokouti, 29-55. Hershey, PA: IGI Global, 2016. https://doi.org/10.4018/978-1-5225-0362-0.ch002

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Abstract

The computational strategies permeate all aspects of drug discovery such as virtual screening techniques. Virtual screening can be classified into ligand based and structure based methods. The ligand based method such as Quantitative Structure Activity Relationship (QSAR) is used when a set of active ligand compounds is recognized and slight or no structural information is available for the receptors. In structure based drug design, the most widespread method is molecular docking. It is widely accepted that drug activity is obtained through the molecular binding of one ligand to receptor. In their binding conformations, the molecules exhibit geometric and chemical complementarity, both of which are essential for successful drug activity. The molecular docking approach can be used to model the interaction between a small drug molecule and a protein, which allow us to characterize the performance of small molecules in the binding site of target proteins as well as to clarify fundamental biochemical processes.

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