Cheminformatics

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(Redirected from Chemoinformatics)

Cheminformatics (also known as chemoinformatics) is a field of information science that focuses on the collection, storage, analysis, and manipulation of chemical data. It combines principles from chemistry, computer science, and information technology to solve problems related to chemical information.

History[edit | edit source]

The term "cheminformatics" was coined by F.K. Brown in 1998. The field has its roots in the development of chemical databases and the need for efficient ways to store and retrieve chemical information. Over the years, cheminformatics has evolved to include a wide range of computational techniques and tools.

Applications[edit | edit source]

Cheminformatics has a broad range of applications, including:

Techniques[edit | edit source]

Several techniques are commonly used in cheminformatics, including:

  • Molecular descriptors: Numerical values that describe the properties of molecules.
  • Chemical similarity: Measuring the similarity between chemical structures.
  • Machine learning: Applying algorithms to predict chemical properties and activities.
  • Data mining: Extracting useful information from large chemical datasets.
  • Molecular docking: Predicting the preferred orientation of one molecule to a second when bound to each other.

Software and Tools[edit | edit source]

There are numerous software tools and platforms used in cheminformatics, such as:

  • Open Babel: An open-source chemical toolbox designed to speak the many languages of chemical data.
  • RDKit: A collection of cheminformatics and machine learning tools.
  • ChemAxon: Provides cheminformatics software platforms and solutions.
  • KNIME: An open-source data analytics platform that includes cheminformatics capabilities.

Related Fields[edit | edit source]

Cheminformatics is closely related to several other fields, including:

See Also[edit | edit source]

References[edit | edit source]

External Links[edit | edit source]

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Contributors: Prab R. Tumpati, MD