Chemoinformatics

Cheminformatics (also known as chemoinformatics, chemioinformatics and chemical informatics) is the use of computer and informational techniques applied to a range of problems in the field of chemistry. These in silico techniques are used, for example, in pharmaceutical companies in the process of drug discovery. These methods can also be used in chemical and allied industries in various other forms.

The term chemoinformatics was defined by F.K. Brown 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.

Since then, both spellings have been used, and some have evolved to be established as Cheminformatics, while European Academia settled in 2006 for Chemoinformatics. The recent establishment of the Journal of Cheminformatics is a strong push towards the shorter variant.

Cheminformatics combines the scientific working fields of chemistry, computer science and information science for example in the areas of topology, chemical graph theory, information retrieval and data mining in the chemical space. Cheminformatics can also be applied to data analysis for various industries like paper and pulp, dyes and such allied industries.

The primary application of cheminformatics is in the storage, indexing and search of information relating to compounds. The efficient search of such stored information includes topics that are dealt with in computer science as data mining, information retrieval, information extraction and machine learning. Related research topics include:

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