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MOLECULAR MODELING IN PHARMACEUTICAL CHEMISTRY AND DRUG DESIGN

Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery. Drug design is a creative act of the same magnitude as composing, sculpting, or writing. Drug Design manually serves for the analysis of molecular structure and the correlation of these structures with pharmacological reactions. In understanding the three-dimensional aspects in the specificity of drug-receptor interactions at the molecular level Molecular modeling plays an important role. Opportunities has been created by Molecular modeling in assisting medicinal chemists in the design of new therapeutic agents. High-performance computing and graphics tools are brought within reach of most academic and industrial laboratories by the developments made in theoretical medicinal chemistry and computer hardware, facilitating the approaches for the development of rational drug design.
Molecular modeling has become a essential tool to medicinal chemists in the drug design process.  Theoretical chemistry methods and experimental data to predict molecular and biological properties are involved by the Molecular modeling. From Hückel, Mullikan and ‘classical mechanical programs’ of Westheimer, Wiberg and Boyd the Molecular modeling technique were designed.
When leads are available, the next step consists in their optimization. In medicinal chemistry the lead optimization process concerns many aspects such as the optimization of the affinity for the biological target, the toxicity, the oral bioavailability, the cell permeability, the plasma binding, the ease of metabolism. This process requires the synthesis of a series of analogues and testing their biological activities. The principle employed is that any incremental change in the chemical structure produces incremental (positive or negative) changes in bio-activity. A systematic study of such cause and effect relationship is called structure activity relationship (SAR) study. The process is highly iterative and traditionally based on trial-an-error. Some strategies (have also been advocate to help in focusing on the most informative experiments.
Molecular modeling approaches aim to increase the speed and efficiency in the drug discovery process. Molecular modeling is, however, not a direct route to new drugs, but it provides a somewhat more detailed map to the goal. Molecular modeling will help to make the drug design process more rational. Molecular modeling in the discovery of new drugs shows the utility of such analyses used in close coupling with traditional medicinal chemistry techniques.

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