Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called "in silico" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields.
[12] A primary application of cheminformatics is the storage, indexing, and search of information relating to chemical compounds.
[citation needed] Related research topics include:[citation needed] The in silico representation of chemical structures uses specialized formats such as the Simplified molecular input line entry specifications (SMILES)[14] or the XML-based Chemical Markup Language.
In some cases, combinatorial chemistry is used in the development of the library to increase the efficiency in mining the chemical space.
There is a relatively new concept of matched molecular pair analysis or prediction-driven MMPA which is coupled with QSAR model in order to identify activity cliff.