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.
Methods and tools used in cheminformatics
- in-silico representation of chemical structures, using formats such as the XML based Chemical Markup Language, or SMILES. These representations are stored in large chemical databases
- Calculation of Quantitative Structure Activity Relationship and Quantitative Structure Property Relationship values, used to predict the activity of compounds from their structures.
- Creation of large virtual libraries of compounds using Combinatorial chemistry techniques
- Data mining
- Data analysis
- Scientific Visualization
- Comprehensive cheminformatics link list and data set repository: http://www.cheminformatics.org
- XML- CML.ORG - The Site for Chemical Markup Language: http://www.xml-cml.org/
- A cheminformatics glossary: http://www.genomicglossaries.com/content/chemoinformatics_gloss.asp