The chemical space describes the ensemble of all organic molecules. Recently we reported the Chemical Universe Database GDB-13 enumerating 977 million molecules of up to 13 atoms of C, N, O, S and Cl. Herein we report the analysis and visualization of analogs of typical flavors and fragrance compounds found in the database. Analog searching was performed using a searchable version of GDB-13 based on MQN-similarity. The analysis illuminates a vast yet well defined chemical space that offers many opportunities to broaden the range of flavors and fragrances to new structural types.

Exploring the chemical space of flavors and fragrances with the chemical universe database

245th National Meeting (2013)

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