In Silico Drug Discovery And Design Theory Methods Challenges And Applications Pdf

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Computer-Aided Drug Design Methods

Drug design , often referred to as rational drug design or simply rational design , is the inventive process of finding new medications based on the knowledge of a biological target. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it. Drug design frequently but not necessarily relies on computer modeling techniques. Finally, drug design that relies on the knowledge of the three-dimensional structure of the biomolecular target is known as structure-based drug design. The phrase "drug design" is to some extent a misnomer.

In silico drug discovery and design : theory, methods, challenges, and applications

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Molecular docking has become an increasingly important tool for drug discovery. In this review, we present a brief introduction of the available molecular docking methods, and their development and applications in drug discovery. The relevant basic theories, including sampling algorithms and scoring functions, are summarized. The differences in and performance of available docking software are also discussed. Flexible receptor molecular docking approaches, especially those including backbone flexibility in receptors, are a challenge for available docking methods. Three application examples of molecular docking approaches for drug discovery are provided. The completion of the human genome project has resulted in an increasing number of new therapeutic targets for drug discovery.

Skip to main content Skip to table of contents. Advertisement Hide. This service is more advanced with JavaScript available. Editors view affiliations C. Front Matter Pages i-xii. Pages Chinmayee Choudhury, G.

Computer-Aided Drug Design

It has been accelerated due to development of computational tools and methods. Over the last few years, computer aided drug design CADD also known as in silico screening has become a powerful technique because of its utility in various phases of drug discovery and development through various advanced features. In silico screening also paves path for the synthesis and screening of selected compounds for better therapeutics. This review focuses on computational chemistry and computer aided drug discovery which are aimed to cover a wide range of computational approaches including new methodologies as well as practical aspects in this area. This review provides an insight about the developmental chain, approaches and applications of CADD; various data sources; computational methods for the discovery of new molecular entities; clinically approved drugs developed through CADD; and also summarizes the crucial steps of in silico drug designing like homology modelling, docking, multi-target searching and design, pharmacophore development, conformation generation and quantitative structure activity relationship QSAR.

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These methods are broadly classified as either structure-based or ligand-based methods. Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. Structure-based approaches include ligand docking, pharmacophore, and ligand design methods. The article discusses theory behind the most important methods and recent successful applications.

In silico drug discovery and design : theory, methods, challenges, and applications
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