| Cheminformatics |
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| CATEGORIES ABOUT CHEMINFORMATICS | |
| computational chemistry | |
| cheminformatics | |
| drug discovery | |
| chemistrycomputational chemistry | |
| cheminformatics | |
| drug discovery | |
| chemistry | |
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HISTORY The term (chemical) Graph was introduced by Cullen in 1758.D. Bonchev, D.H. Rouvray: ''Chemical Graph Theory: Introduction and Fundamentals''. Gordon and Breach Science Publishers, 1990, ISBN 0-85626-454-7. 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 F.K. Brown ''Chapter 35. Chemoinformatics: What is it and How does it Impact Drug Discovery''. Annual Reports in Med. Chem., Ed. James A. Bristol, 1998, Vol. 33, pp. 375.Brown, Frank. Editorial Opinion: Chemoinformatics – a ten year update Current Opinion in Drug Discovery & Development (2005), 8(3), 296-302. in 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. [http://infochim.u-strasbg.fr/chemoinformatics/Obernai%20Declaration.pdf Obernai Declaration BASICS Cheminformatics combines the scientific working fields of contains at least molecules. Cheminformatics can also applied to data analysis for various industries like paper and pulp,dyes and such allied industries. APPLICATIONS Storage and retrieval See Also: Chemical database The primary application of cheminformatics is in the storage of information relating to compounds. The efficient search of such stored information includes topics that are dealt in computer science as Data Mining and Machine Learning . Related research topics include:
File formats See Also: Chemical file format The ''in silico'' representation of chemical structures uses specialized formats such as the XML -based Chemical Markup Language , or SMILES . These representations are often used for storage in large Chemical Database s. While some formats are suited for visual representations in 2 or 3 dimensions, others are more suited for studying physical interactions, modeling and docking studies. Virtual screening See Also: Virtual high-throughput screening In contrast to High-throughput Screening , virtual screening involves the creation of large '' In Silico '' virtual libraries of compounds, which are then submitted to a Docking program in order to identify the most active members. 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 Product s is screened. Quantitative structure-activity relationship (QSAR) See Also: Quantitative structure-activity relationship This is the 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 . Chemical Expert System s are also relevant, since they represent parts of chemical knowledge as an '' In Silico '' representation. SEE ALSO
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