Standard Article

Chemoinformatics and its Applications

Systems Toxicology

Bioinformatics and Chemoinformatics

  1. Vetrivel Umashankar1,
  2. Subramanian Gurunathan2

Published Online: 15 SEP 2011

DOI: 10.1002/9780470744307.gat222

General, Applied and Systems Toxicology

General, Applied and Systems Toxicology

How to Cite

Umashankar, V. and Gurunathan, S. 2011. Chemoinformatics and its Applications. General, Applied and Systems Toxicology. .

Author Information

  1. 1

    Sankara Nethralaya, Centre for Bioinformatics, Vision Research Foundation, Chennai, India

  2. 2

    SRM University, Department of Bioinformatics, Chennai, India

Publication History

  1. Published Online: 15 SEP 2011


Cheminformatics is the use of computer and informational techniques, applied to a range of problems in the field of chemistry. It is also known as chemoinformatics and chemical informatics. These in silico techniques are used in pharmaceutical companies in the process of drug discovery. Cheminformatics can also be applied to data analysis for various industries such as paper and pulp, dyes and such allied industries. The primary application of cheminformatics is in the storage of information relating to compounds. Quantitative structure–activity relationship (QSAR) analysis also forms a part of cheminformatics. Several in silico cheminformatic tools are currently available for predicting physio-chemical properties and biological activity of many different chemical molecules. Thus, chemoinformatics helps to reduce the time taken for identifying potential drug targets as well as to understand physical, chemical and biological properties of several chemical compounds. Outputs of chemoinformatics may also direct the course of wet laboratory experiments.


  • cheminformatics;
  • chemical informatics;
  • QSAR;
  • drug design