Cheminformatics

From Freepedia

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 techniques are used in pharmaceutical companies in the process of Drug Discovery.

Contents 1 Basics 2 Applications 2.1 Screening 2.2 Quantitative Structure Activity Relationship (QSAR) 2.3 File formats 2.4 Miscellaneous 3 Further reading 4 See also 5 External links

Basics

The Cheminformatics combines the scientific working fields of Chemistry and Computer science especially in the area of chemical Graph theory (Bonchev/Rouvray, 1990) and mining the chemical space. It is to be expected that the chemical space contains at least <math>10^{62}</math> molecules (Lahana, 1999).

Applications

Screening

Creation of large in silico virtual libraries of compounds using Combinatorial chemistry techniques to increase the efficiency in mining the chemical space.

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.

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

• Statistics
• Data mining
• Data analysis
• Scientific Visualization

Further reading

• D. Bonchev, D.H. Rouvray: Chemical Graph Theory: Introduction and Fundamentals. Gordon and Breach Science Publishers, 1990, ISBN 0-85626-454-7.
• R. Lahana: How many leads from HTS?. Drug Discovery Today, 1999, 4, 447-448. DOI: 10.1016/S1359-6446(99)01393-8.
• Gasteiger J.(Editor), Engel T.(Editor): Chemoinformatics : A Textbook. John Wiley & Sons, 2004, ISBN 3-52730-681-1
• A.R. Leach, V.J. Gillet: An Introduction to Chemoinformatics. Springer, 2003, ISBN 1-4020-1347-7

See also

• Bioinformatics
• Chemical file format
• Computational chemistry
• List of chemistry topics

External links

• Comprehensive cheminformatics link list and data set repository: http://www.cheminformatics.org
• A cheminformatics glossary: http://www.genomicglossaries.com/content/chemoinformatics_gloss.asp
• XML- CML.ORG - The Site for Chemical Markup Language: http://www.xml-cml.org/
• VCCLAB Virtual Computational Chemistry Laboratory: http://www.vcclab.org