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Concept
Chémoinformatique
Résumé
Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called "in silico" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields. Such in silico techniques are used, for example, by pharmaceutical companies and in academic settings to aid and inform the process of drug discovery, for instance in the design of well-defined combinatorial libraries of synthetic compounds, or to assist in structure-based drug design. The methods can also be used in chemical and allied industries, and such fields as environmental science and pharmacology, where chemical processes are involved or studied.
Cheminformatics has been an active field in various guises since the 1970s and earlier, with activity in academic departments and commercial pharmaceutical research and development departments. The term chemoinformatics was defined in its application to drug discovery by F.K. Brown in 1998:Chemoinformatics is the mixing of those information resources to transform data into information and information into knowledge for the intended purpose of making better decisions faster in the area of drug lead identification and optimization. Since then, both terms, cheminformatics and chemoinformatics, have been used, although, lexicographically, cheminformatics appears to be more frequently used, despite academics in Europe declaring for the variant chemoinformatics in 2006. In 2009, a prominent Springer journal in the field was founded by transatlantic executive editors named the Journal of Cheminformatics.
Cheminformatics combines the scientific working fields of chemistry, computer science, and information science—for example in the areas of topology, chemical graph theory, information retrieval and data mining in the chemical space. Cheminformatics can also be applied to data analysis for various industries like paper and pulp, dyes and such allied industries.
Source officielle
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