The research article “An Attempt to Classify Elementary Reactions on the Basis of TS Motifs,” resulted from a joint project between our company, AIST, Nara Institute of Science and Technology, and Yamaguchi University.

Reactions commonly used in organic synthesis are named after the person who discovered or developed them. These are called “named reactions” and generally consist of multiple elementary reactions. Quantum chemical calculations can be used to optimize the transition state (TS) structure of these elementary reactions. The geometric features of a transition state are called “TS motifs”. We have built a database (QMRDB) containing information on TS motifs and we are continuing to extend this database. In this study, we extracted 102 elementary reactions from the QMRDB and classified them using Kohonen’s self-organizing map. As a result, all TS motifs were clustered. By projecting a target compound onto the generated Kohonen map, we aim to find the TS motif with the highest similarity to the target compound.

• Hori, K.; Matsuo, Y.; Yamaguchi, T.; Funatsu, K. An Attempt to Classify Elementary Reactions on the Basis of TS Motifs. Molecular Informatics 2025, 44 (2), e202400040. DOI: 10.1002/minf.202400040