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Bioactive Fragments |
Collection of Substituents and Spacers Extracted from Bioactive Molecules
Molinspiration offers a database of substituents and spacers (linkers) obtained by substructure analysis of a collection of current drugs, development drugs and other molecules with biological activity containing about 17000 entries. The database is provided in SMILES or SDfile format and includes also calculated physicochemical properties (the same properties as offered by our interactive property calculation service). This dataset contains about 21 thousand substituents and 49 thousand linkers (66% of those beeing ring systems) having up to 15 nonhydrogen atoms.
Possible application area of the database includes virtual combinatorial chemistry, generation of bioactive molecules with desired properties by combining spacers and substituents, or bioisosteric design by replacing selected substructures in target molecules by their analogs identified by property similarity search. Molinspiration can offer help in implementing these or similar applications.
Example data:
20 most common substituents in SMILES format
20 most common substituents in SDfile format
20 most common spacers in SMILES format
20 most common spacers in SDfile format
