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Cheminformatics is the utilize of computer & informational techniques, applied to a range of problems in the field of chemistry. As well referred to as chemoinformatics & chemical ip, these techniques come utilized inside pharmaceutical companies in the process of Drug Discovery.

Basics
A Cheminformatics combines a scientific working fields of Chemistry and Computer science especially in the area of chemical Graph theory (Bonchev/Rouvray, 1990) and mining a chemical substance space. These are to exist as potential that a chemical space contains at least $10^$ molecules (Lahana, 1999).

Applications

Screening
Creation of big in silico virtual libraries of compounds using Combinatorial chemistry techniques to increase a efficiency inside mining the chemical space.

Quantitative Structure Activity Relationship (QSAR)
Calculation of Quantitative Structure Activity Relationship and Quantitative Structure Property Relationship values, used to predict a activity of compounds from either their structures. Therein context there exists as well the hard relationship to Chemometrics.

File formats
Inside silico representation of chemical structures, utilizing formats like a XML based Chemical Markup Language, or SMILES. These representations come typically utilized for storage inside big chemical databases. Understand besides Chemical file formats

Miscellaneous
Statistics Data mining Data analysis Scientific Visualization

Molinspiration Cheminformatics
Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.

Advanced Pharma Algorithms
PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Stats, and Algorithm Builder.

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.

ChemTK
Tools for visualization, clustering, querying, QSAR, descriptors, and similarity analyses of chemical information. Free version available. A chemistry toolkit for Windows.

ID Business Solutions
Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.

Cheminformatics.org
Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.