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Application of Docking Methodologies in QSAR-Based Studies

Application of Docking Methodologies in QSAR-Based Studies
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Author(s): Omar Deeb (Al-Quds University, Palestine), Heidy Martínez-Pachecho (Universidad del Papaloapan, Mexico), Guillermo Ramírez-Galicia (Universidad del Papaloapan, Mexico)and Ramón Garduño-Juárez (Universidad Nacional Autónoma de México, Mexico)
Copyright: 2017
Pages: 27
Source title: Pharmaceutical Sciences: Breakthroughs in Research and Practice
Source Author(s)/Editor(s): Information Resources Management Association (USA)
DOI: 10.4018/978-1-5225-1762-7.ch033

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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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