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Chemical similarity
Chemical similarity (or molecular similarity) refers to the similarity of chemical elements, molecules or chemical compounds with respect to either structural or functional qualities, i.e. the effect that the chemical compound has on reaction partners in inorganic or biological settings. Biological effects and thus also similarity of effects are usually quantified using the biological activity of a compound. In general terms, function can be related to the chemical activity of compounds (among others).
The notion of ''chemical similarity'' (or ''molecular similarity'') is one of the most important concepts in chemoinformatics. It plays an important role in modern approaches to predicting the properties of chemical compounds, designing chemicals with a predefined set of properties and, especially, in conducting drug design studies by screening large databases containing structures of available (or potentially available) chemicals. These studies are based on the similar property principle of Johnson and Maggiora, which states: ''similar compounds have similar properties''.〔
== Similarity Measures ==
Chemical similarity is often described as an inverse of a measure of distance in descriptor space. Distance measures can be classified into Euclidean measures and non-Euclidean measures depending on whether the triangle inequality holds. Examples for inverse Euclidean distance measures are molecule kernels, that measure the structural similarity of chemical compounds.
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