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Virtual screening, a computational or insilico analog of biological screening, commonly employed in identifying the chemical structures anticipated to have particular properties, for instance, in case of drug discovery , identifying the structures most likely to bind the target drug. It automatically evaluates very large number of drugs or compounds for their structures using advanced computer program. As the accuracy of the method has increased, majority of drug candidates currently being developed have been found using virtual screening methods and thence has become an integral part of the drug discovery process.
Main roles played by virtual screening includes:
• HTS (screening) runs and executing the results.
• Recognizes the features of drug molecules which confer to its biological activity
• Filtering of Substructure eliminates the molecules that may lead to have screening and filtering problems
• Analyzing the simple properties like Molecular weight, logP value, Number of rotatable bonds etc,.
virtual screening (VS) methods can considerably aid clinical research, predicting how ligands interact with drug targets. Most VS methods suppose a unique binding site for the target, usually derived from the interpretation of the protein crystal structure. However, it has been demonstrated that in many cases, diverse ligands interact with unrelated parts of the target and many VS methods do not take into account this relevant fact.
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The global chemical industry is expected to grow from $4 trillion to $5.3 trillion by 2020. According to a 2011 report from Pike Research, Green Chemistry represents a market opportunity that will grow dramatically from $2.8 billion in 2011 to $98.5 billion by 2020. The same report also estimates that Green Chemistry is forecast to save industry $65.5 billion by 2020. a part of the $5.3 trillion US chemical industry.
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