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].
References:
[1]
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Ihlenfeldt, W.D.; Takahashi, Y.; Abe, H.; Sasaki, S.; J. Chem. Inf. Comp.
Sci. 1994 , 34, 109-116.
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