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Drug Designing with the Aid of Computers - Essay Example

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The advent of Computers has assisted the human society by innumerable means. Transforming the society into something that it was never like before, computers have become an integral part of our society…
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Drug Designing with the Aid of Computers
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"Drug Designing with the Aid of Computers"

Download file to see previous pages Drug Designing is an exceptional Example of a field that has been benefited immensely by the use of computers. Molecular imaging has made great revolutions in the designing of drugs. DRUG DESIGNING: Drug Designing can be termed as a method whereby drugs can be invented by targeting a specific biological molecule and then designing new medications based on the relevant information. If narrated simply, the designing of a drug may involve the following generic processes: The cause of the disease to be identified The target to be attacked is identified The ‘Lead Compound’ is identified. Tests are carried out for the ‘Lead Compound’ Trial conducted in clinics Drug approved Present day drug design extensively relies on computer based molecular modeling techniques. Computer Drug Design has been known to have possessed exemplary technologies that conduct the drug development process speedily. Computer Based Drug Designing Methodologies are preferred over Traditional Drug Designing capabilities because:
TRADITIONAL DRUG DESIGNING is:
• “Random trial and erroneous
• Time consuming,
• Comparatively much more expensive
• Very low in output (1 in 100,000)” (Huang, n.d.)

In Comparison to the above mentioned properties of traditional drug design Computer Aided Drug Design Methodologies are thought to be:
• Structural in Nature
• Specifically Targeted
• Automatic
• Much Faster than the Traditional Methods
• Much lower in cost
• Having a comparatively much higher success rate than the traditional method.

Molecular modeling is a popular method of drug design. It is a science by means of which molecular structures are represented numerically. Their behavior is then simulated by making use of the equations from quantum and classical physics. It is with the use of this molecular modeling via computers that computer aided drug designing finally gets executed. The first step in the approach towards drug design by this methodology is the identification of a molecule that may be critical to the pathogen of any specific disease. The molecular structure of the target molecule that has been identified is now resolute. Sufficient molecular information is essential in order to proceed further on with the designing of the drug. The structure of the target molecule, as discussed above, is used to construct a ligand. The recognition of the target protein is the next step followed by the ways by which it would be bound. The point of concern here is that the structure of proteins is very versatile in nature. Proteins change the structure of their molecule when they are undergoing different functions. Types of Molecular Modeling “Based on the type of information at hand, either ligand based or molecular based design methods are selected.” (Daharwal, 2006). The proposed combinations are very rapidly generated by computers that instantly display an entire list of the proposed molecules. Molecular Modelling screens through large databases of chemical ligands and molecules of compounds. In doing so, it identifies the molecules that may become potential drugs. The above process is termed as Molecular Docking. SIMULATIONS FOR DRUG DESIGNING Since protein structures are rapidly changing and cannot be predicted computers are essentially used to simulate the dynamically changing structure of molecules. Hihg performance computing is often used to assist. For example, at the ...Download file to see next pagesRead More
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