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Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/248

Title: CHEMOINFORMATICS
Authors: ASHWINI, B
Keywords: Pharmacophore
QSAR
High Throughput Screening
Scaffold Hopping
Issue Date: 14-Jun-2010
Abstract: Variously known as chemoinformatics, cheminformatics, or even chemiinformatics, the field of chemical informatics is just now beginning to be recognized as a subdiscipline of chemistry.Dmitry Mendeleev, can be considered as forefather of today’s chemical informatics. Chemical informaticists typically work with massive amounts of data. They construct information systems that assist chemists in making sense of the data, often accurately predicting the properties of chemical substances, from a sample of data. Thus, through the application of information technology, chemical informatics helps chemists investigate new problems and organize and analyze scientific data to develop novel compounds, materials, and processes. Much of the current attention in cheminformatics is centered on the drug industry. Indeed, an often-quoted definition of chemical informatics is “…the mixing of information resources to transform data into information and information into knowledge, for the intended purpose of making decisions faster in the arena of drug lead identification and optimization”. In the pharmaceutical industry, the computer may be used to analyze the interactions between the drug and the receptor site and to help design molecules with an optimal fit. When a potential drug is being developed, libraries of compounds are screened for activity with one or more relevant assays using high throughput screening techniques. Candidate compounds are then evaluated for binding, potency, selectivity, and functional activity. Pharmaceutical companies now use sophisticated modeling techniques to predict the toxicity of compounds long before they are tested on human beings. If the chemical informatics tests indicate a high probability of toxicity to humans, the project will be stopped long before the clinical trial stage.
URI: http://hdl.handle.net/123456789/248
Appears in Collections:MTech 2009-2011 Batch

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