Cheminformatics 575697 225997637 2008-07-16T11:16:34Z DOI bot 6652755 Citation maintenance. Added: doi. Formatted: pages. Initiated by [[User:Rifleman_82|Rifleman_82]]. You can [[WP:DOI|use this bot]] yourself! Please [[User:DOI_bot/bugs|report any bugs]]. '''Cheminformatics''' (also known as '''chemoinformatics''' and '''chemical informatics''') is the use of computer and [[Information science|informational]] techniques, applied to a range of problems in the field of [[chemistry]]. These ''[[in silico]]'' techniques are used in [[pharmaceutical]] companies in the process of [[drug discovery]]. These methods can also be used in chemical and allied industries in various other forms. == History == The term Chemoinformatics was defined by F.K. Brown <ref name="Brown_1998">{{cite journal | author = F.K. Brown | title = Chapter 35. Chemoinformatics: What is it and How does it Impact Drug Discovery | journal = Annual Reports in Med. Chem. | year = 1998 | volume = 33 | pages = 375 | doi = 10.1016/S0065-7743(08)61100-8}}</ref><ref>{{cite journal | author = Brown, Frank | title = Editorial Opinion: Chemoinformatics – a ten year update | journal = [[Current Opinion in Drug Discovery & Development]]| year = 2005 | volume = 8 | issue = 3 | pages = 296–302}}</ref> in 1998: <blockquote> 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. </blockquote> Since then, both spellings have been used, and some have evolved to be established as Cheminformatics,<ref>[http://www.molinspiration.com/chemoinformatics.html]</ref> while European Academia settled in 2006 for Chemoinformatics. <ref name="Obernai">[http://infochim.u-strasbg.fr/chemoinformatics/Obernai%20Declaration.pdf Obernai Declaration]</ref> == 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]].<ref name="Gasteiger_2004">Gasteiger J.(Editor), Engel T.(Editor): ''Chemoinformatics : A Textbook''. John Wiley & Sons, 2004, ISBN 3-527-30681-1</ref><ref>A.R. Leach, V.J. Gillet: ''An Introduction to Chemoinformatics''. Springer, 2003, ISBN 1-4020-1347-7</ref> It is to be expected that the [[chemical space]] contains at least <math>10^{60}</math> molecules. Cheminformatics can also be applied to data analysis for various industries like paper and pulp,dyes and such allied industries. == Applications == ===Storage and retrieval=== {{main|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: * [[Unstructured data]] * [[Structured Data Mining]] and mining of [[Structured data]] **[[Database mining]] **[[Graph mining]] **[[Molecule mining]] **[[Sequence mining]] **[[Tree mining]] ==== File formats ==== {{main|Chemical file format}} The ''in silico'' representation of chemical structures uses specialized formats such as the [[XML]]-based [[Chemical Markup Language]], or [[Simplified molecular input line entry specification|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 === {{main|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 (molecular)|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) === {{main|Quantitative structure-activity relationship}} This is the calculation of [[quantitative structure-activity relationship]] and [[QSPR|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 == * [[Chemical file format]] * [[Chemogenomics]] * [[Computational chemistry]] * [[Combinatorial chemistry]] * [[Data analysis]] * [[Chemometrics]] * [[Journal of Chemical Information and Modeling]] * [[List of chemistry topics]] * [[Docking (molecular)]] * [[Mathematical chemistry]] * [[Molecular modelling]] * [[Pharmaceutical company]] * [[Scientific visualization]] * [[Software for molecular mechanics modeling | Software for molecular modeling]] * [[Statistics]] ==References== <references/> == External links == * The [http://www.leadfinding.com Free On-line Cheminformatics Service] * The [http://www.blueobelisk.org/ Blue Obelisk] Movement * The [http://www.echeminfo.com/ eCheminfo] Network and Community of Practice * [http://cheminfo.informatics.indiana.edu Cheminformatics at Indiana University] * [http://www.csa-trust.org The Chemical Structure Association Trust] (see also [[CSA Trust]]). * [http://www.cheminformatics.org Comprehensive cheminformatics link list and data set repository] * [http://www.genomicglossaries.com/content/chemoinformatics_gloss.asp A cheminformatics glossary] * [http://www.chemoinf.com Chemoinf.com Chemoinformatics Hub] * [http://www.moltable.org moltable.org Chemoinformatics initiatives] * Chemical Informatics [http://www.informatics.indiana.edu/academics/chem.asp Education] and [http://www.informatics.indiana.edu/djwild Research] at Indiana University * Famous [http://joelib.sourceforge.net/wiki/index.php/Cheminformatics_and_mining_quotation Cheminformatics quotations] * [http://www.qsar.org The Cheminformatics and QSAR Society] * [http://www.ukqsar.co.uk UK-QSAR and ChemoInformatics Group] * [http://www.zbh.uni-hamburg.de/study/what_is_CI/index.php?language=en Education and Research at the University of Hamburg] * [http://www-ucc.ch.cam.ac.uk/ Cheminformatics research at the Unilever Centre for Molecular Informatics, Cambridge, UK] * [http://daniel.iut.univ-metz.fr/yachs YACHS Yet Another CHemistry Summarizer, Laboratoire Informatique d'Avignon LIA, France] {{Technology-footer}} [[Category:Computational chemistry]] [[Category:Cheminformatics]] [[Category:Drug discovery]] [[Category:Chemistry]] [[de:Chemoinformatik]] [[el:Χημειοπληροφορική]] [[fa:شیمی‌انفورماتیک]] [[fr:Chemo-informatique]] [[it:Chemioinformatica]] [[ja:ケモインフォマティクス]] [[pt:Quimioinformática]]