[19a-B01-1~10] 23.1 Joint Session N "Informatics"

[19a-B01-4] [Highlight] Similarity evaluations of fragrance molecules using Digital Annealer

Chieko Terashima¹, 〇Hideyuki Jippo¹, Mari Ohfuchi¹ (1.Fujitsu Labs. Ltd.)

Keywords:Annealer, Materials Informatics, Combinatorial optimization

We can get more molecules with similar fragrance to the query molecule by the similarity evaluation of the molecular structure using Digital Annealer than using a fingerprint method. It is also found that our method can easily extract the common substructures among the similar molecules. Our method may have applicability to various properties of the chemical substances as well as the fragrance.