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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.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. BrownF.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:
- 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).
Liked "Top Cited an 'Highest Impact' papers using or citing current cheminformatics tools?" http://ff.im/caca1
brembs (Björn Brembs) Mon, 30 Nov 2009 06:20:24 -0000
Liked "Top Cited an 'Highest Impact' papers using or citing current cheminformatics tools?" http://ff.im/caca1
#jobs CAREER IN CHEMINFORMATICS http://tinyurl.com/yk2loqu
mysarkarinaukri (mysarkarinaukri) Sat, 28 Nov 2009 10:52:13 -0000
#jobs CAREER IN CHEMINFORMATICS http://tinyurl.com/yk2loqu
RT @dullhunk: PhD studentships in Cheminformatics / Chemogenomics at http://www.ebi.ac.uk, Cambridge, UK http://bit.ly/8Go7rG with...
nicoadams (nicoadams) Thu, 26 Nov 2009 10:35:50 -0000
RT @dullhunk: PhD studentships in Cheminformatics / Chemogenomics at http://www.ebi.ac.uk, Cambridge, UK http://bit.ly/8Go7rG with...
PhD studentships in Cheminformatics / Chemogenomics at http://www.ebi.ac.uk, Cambridge, UK http://bit.ly/8Go7rG with @chembl @csteinbeck
dullhunk (Duncan Hull) Thu, 26 Nov 2009 10:27:38 -0000
PhD studentships in Cheminformatics / Chemogenomics at http://www.ebi.ac.uk, Cambridge, UK http://bit.ly/8Go7rG with @chembl @csteinbeck
IronPython-URLs: Cheminformatics Tutorial Using Python and Silverlight http://bit.ly/4LXbCH
planetpython (Planet Python) Tue, 24 Nov 2009 20:44:27 -0000
IronPython-URLs: Cheminformatics Tutorial Using Python and Silverlight http://bit.ly/4LXbCH
IronPython-URLs: Cheminformatics Tutorial Using Python and Silverlight: Try Python is an online interactive Pytho... http://twurl.nl/6yvaou
voidspace (Michael Foord) Tue, 24 Nov 2009 19:31:00 -0000
IronPython-URLs: Cheminformatics Tutorial Using Python and Silverlight: Try Python is an online interactive Pytho... http://twurl.nl/6yvaou
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Advanced Pharma Algorithms - PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Stats, and Algorithm Builder.
Meta Description: [ Developers of a comprehensive computational environment for the analysis and screening of candidate drug molecules. ]
Bioreason - Desktop software and services for screening data analysis, hit to lead finding, scaffolds identification, SAR development and lead optimization. Downloadable trial ClassPharmer Suite available upon request.
Cheminformatics.org - Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
ChemTK - Tools for visualization, clustering, querying, QSAR, descriptors, and similarity analyses of chemical information. Free version available. A chemistry toolkit for Windows.
Meta Description: [ dating services informatics sage essential oil roses tea tree of ]
ID Business Solutions - Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
Meta Description: [ Leading provider of advanced software solutions to the life sciences industry ]
ilib diverse - Organic compound library generation program using Monte Carlo randomization and property filtering.
MayaChemTools - Free collection of Perl scripts to support day-to-day computational discovery needs.
Molinspiration Cheminformatics - Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
Meta Description: [ Molinspiration is independent research organization focused on development of modern internet-based cheminformatics techniques. ]
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Shape Signature - An algorithm for searching a database of molecules based on the shape similarity calculated by a ray tracing method. Online demonstration available.
Virtual Computational Chemistry Laboratory - Free on-line calculation of lipophilicity, logP, aqueous solubility, logS, molecular indices using Java applets. Analysis methods include neural networks, partial least squares and unsupervised forward selection.
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