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Cheminformatics is the use of computer and informational techniques, applied to a range of problems in the field of chemistry. Also known as chemoinformatics and chemical informatics. These in silico techniques are used in pharmaceutical companies in the process of drug discovery.
History The term (chemical) graph was introduced by Cullen in 1758. He used those graphs for affinity diagrams showing a relationship between chemical substances. Those results have never been published officially. The term Chemoinformatics was defined 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. (Brown, 1998). Since then, both spellings have been used, and some have evolved to be established as Cheminformatics *, while European Academia settled in 2006 for Chemoinformatics (Obernai Declaration). Basics Cheminformatics combines the scientific working fields of chemistry and computer science for example in the area of chemical graph theory and mining the chemical space. It is to be expected that the chemical space contains at least molecules. Virtual screening Creation of large in silico virtual libraries of compounds, which are then submitted to a docking program. In some cases, combinatorial chemistry is used in the development of the library to increase the efficiency in mining the chemical space. More commonly, a diverse library of small molecules or natural products is screened. Quantitative Structure Activity Relationship (QSAR) Calculation of Quantitative Structure Activity Relationship and Quantitative Structure Property Relationship values, used to predict the activity of compounds from their structures. In this context there is also a strong relationship to Chemometrics. In this context chemical expert systems are also highly important, since they represent parts of chemical knowledge as an in silico representation. Typical computer science terms for data mining and machine learning topics are: File formats In silico representation of chemical structures, using formats such as the XML based Chemical Markup Language, or SMILES. These representations are often used for storage in large chemical databases. See also Chemical file formats Miscellaneous See also | ||||||||
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