< Synthesis Design

Substructure searches are another method for searching for available starting materials. They are primarily used for the planning of the synthesis of combinatorial libraries. After the target compound has been dissected into a set of suitable precursors, substructure searches can provide for each of them a series of representatives of a certain class of compounds.
In the following illustration an example for a substructure search in a catalog of fine chemicals is given. The illustrated precursor may, for instance, be needed as a building block for a compound library. The substructure search provides the available structural manifoldness for this precursor.
Substructure searches enable the user to specify attributes like open sites or atom lists at certain positions of the structure. The next figure shows the various available specification elements for the query of a substructure search.
The Substructure Searches in WODCA are implemented on the basis of the CACTVS system [1].


Ihlenfeldt, W.D.; Takahashi, Y.; Abe, H.; Sasaki, S.; J. Chem. Inf. Comp. Sci. 1994 , 34, 109-116.
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